acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C46H70O15 — CID 157214391

IUPACacetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.CC(=O)O.CC(=O)OC(C)=O.CC(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.C[C@@]12C(O)OCC1C1CC[C@H]2C1
InChIInChI=1S/C14H20O3.C12H18O3.C10H16O2.C4H6O3.C4H6O2.C2H4O2/c1-8(2)12(15)17-13-14(3)10-5-4-9(6-10)11(14)7-16-13;1-7(13)15-11-12(2)9-4-3-8(5-9)10(12)6-14-11;1-10-7-3-2-6(4-7)8(10)5-12-9(10)11;1-3(5)7-4(2)6;1-3(2)4(5)6;1-2(3)4/h9-11,13H,1,4-7H2,2-3H3;8-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;1-2H3;1H2,2H3,(H,5,6);1H3,(H,3,4)/t9?,10-,11?,13?,14-;8?,9-,10?,11?,12-;6?,7-,8?,9?,10-;;;/m000.../s1
InChIKeyUCJFZDOMNOVNGR-BIWWCJGESA-N
MW863.05 g/mol
LogP6.69
Rot. Bonds4

About acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid

acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 157214391) has the molecular formula C46H70O15 and a molecular weight of 863.05 g/mol. Its IUPAC name is acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameacetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID157214391
Molecular FormulaC46H70O15
Molecular Weight863.05 g/mol
Exact Mass862.47
IUPAC Nameacetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.CC(=O)O.CC(=O)OC(C)=O.CC(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.C[C@@]12C(O)OCC1C1CC[C@H]2C1
InChIInChI=1S/C14H20O3.C12H18O3.C10H16O2.C4H6O3.C4H6O2.C2H4O2/c1-8(2)12(15)17-13-14(3)10-5-4-9(6-10)11(14)7-16-13;1-7(13)15-11-12(2)9-4-3-8(5-9)10(12)6-14-11;1-10-7-3-2-6(4-7)8(10)5-12-9(10)11;1-3(5)7-4(2)6;1-3(2)4(5)6;1-2(3)4/h9-11,13H,1,4-7H2,2-3H3;8-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;1-2H3;1H2,2H3,(H,5,6);1H3,(H,3,4)/t9?,10-,11?,13?,14-;8?,9-,10?,11?,12-;6?,7-,8?,9?,10-;;;/m000.../s1
InChIKeyUCJFZDOMNOVNGR-BIWWCJGESA-N
XLogP6.69
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid with MolForge

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Related Compounds

acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate
CID 161373062
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
CID 129168469
(3,3-dimethyl-1,4-dioxan-2-yl) 2-methylprop-2-enoate
CID 58183564
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 101111135
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 175015010
methyl 2-methylprop-2-enoate;oxiran-2-ol
CID 174515901
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl 2-methylprop-2-enoate
CID 58785742

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 157214391) is acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.CC(=O)O.CC(=O)OC(C)=O.CC(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.C[C@@]12C(O)OCC1C1CC[C@H]2C1.
What is the InChIKey of acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is UCJFZDOMNOVNGR-BIWWCJGESA-N. The full InChI is InChI=1S/C14H20O3.C12H18O3.C10H16O2.C4H6O3.C4H6O2.C2H4O2/c1-8(2)12(15)17-13-14(3)10-5-4-9(6-10)11(14)7-16-13;1-7(13)15-11-12(2)9-4-3-8(5-9)10(12)6-14-11;1-10-7-3-2-6(4-7)8(10)5-12-9(10)11;1-3(5)7-4(2)6;1-3(2)4(5)6;1-2(3)4/h9-11,13H,1,4-7H2,2-3H3;8-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;1-2H3;1H2,2H3,(H,5,6);1H3,(H,3,4)/t9?,10-,11?,13?,14-;8?,9-,10?,11?,12-;6?,7-,8?,9?,10-;;;/m000.../s1.
What are the key properties of acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 863.05 g/mol, XLogP of 6.69, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 157214391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).