2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid

C16H26O3 — CID 66951278

IUPAC2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid
SMILESCC(=CC(C)OC1CC2CCC1(C)C2(C)C)C(=O)O
InChIInChI=1S/C16H26O3/c1-10(14(17)18)8-11(2)19-13-9-12-6-7-16(13,5)15(12,3)4/h8,11-13H,6-7,9H2,1-5H3,(H,17,18)
InChIKeyIHPNZPXDRHRPFB-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.64
Rot. Bonds4

About 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid

2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid (PubChem CID 66951278) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid
PubChem CID66951278
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid
SMILESCC(=CC(C)OC1CC2CCC1(C)C2(C)C)C(=O)O
InChIInChI=1S/C16H26O3/c1-10(14(17)18)8-11(2)19-13-9-12-6-7-16(13,5)15(12,3)4/h8,11-13H,6-7,9H2,1-5H3,(H,17,18)
InChIKeyIHPNZPXDRHRPFB-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid with MolForge

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Related Compounds

2-but-3-en-2-yloxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 70123120
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] formate
CID 13428328
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid?
The IUPAC name of 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid (CID 66951278) is 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid?
The canonical SMILES for 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid is CC(=CC(C)OC1CC2CCC1(C)C2(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid?
The InChIKey is IHPNZPXDRHRPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-10(14(17)18)8-11(2)19-13-9-12-6-7-16(13,5)15(12,3)4/h8,11-13H,6-7,9H2,1-5H3,(H,17,18).
What are the key properties of 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid?
2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid has a molecular weight of 266.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid is sourced from PubChem (CID 66951278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).