methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C19H32O4 — CID 11438730

IUPACmethyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(C)(C)O[C@@H]1/C=C\C(=O)OC
InChIInChI=1S/C19H32O4/c1-8-13(2)11-14(3)12-15(4)18-16(9-10-17(20)21-7)22-19(5,6)23-18/h8-10,14-16,18H,11-12H2,1-7H3/b10-9-,13-8+/t14-,15-,16+,18+/m0/s1
InChIKeyQEBCENTVJMXWKL-QVUWFIHWSA-N
MW324.46 g/mol
LogP4.25
Rot. Bonds7

About methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11438730) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11438730
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(C)(C)O[C@@H]1/C=C\C(=O)OC
InChIInChI=1S/C19H32O4/c1-8-13(2)11-14(3)12-15(4)18-16(9-10-17(20)21-7)22-19(5,6)23-18/h8-10,14-16,18H,11-12H2,1-7H3/b10-9-,13-8+/t14-,15-,16+,18+/m0/s1
InChIKeyQEBCENTVJMXWKL-QVUWFIHWSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 24773654
methyl (E)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 102201984
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 6519224
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate
CID 10755623
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10062811
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
methyl (E)-3-[(4S,5R)-5-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxybut-3-enyl]oxolan-2-yl]oxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11304020
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11226527
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11438730) is methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is C/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(C)(C)O[C@@H]1/C=C\C(=O)OC.
What is the InChIKey of methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is QEBCENTVJMXWKL-QVUWFIHWSA-N. The full InChI is InChI=1S/C19H32O4/c1-8-13(2)11-14(3)12-15(4)18-16(9-10-17(20)21-7)22-19(5,6)23-18/h8-10,14-16,18H,11-12H2,1-7H3/b10-9-,13-8+/t14-,15-,16+,18+/m0/s1.
What are the key properties of methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 324.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).