2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid

C27H44O4 — CID 11166376

IUPAC2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid
SMILESC/C=C/CCCCC[C@@H]1CC=C[C@H](CC(=O)O)[C@H]1C[C@@H]1OC(C)(C)O[C@H]1CC/C=C/C
InChIInChI=1S/C27H44O4/c1-5-7-9-10-11-13-15-21-16-14-17-22(19-26(28)29)23(21)20-25-24(18-12-8-6-2)30-27(3,4)31-25/h5-8,14,17,21-25H,9-13,15-16,18-20H2,1-4H3,(H,28,29)/b7-5+,8-6+/t21-,22-,23+,24+,25+/m1/s1
InChIKeyWYAGBXMIRBTHHP-CCVSSRLKSA-N
MW432.65 g/mol
LogP7.06
Rot. Bonds13

About 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid

2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid (PubChem CID 11166376) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid
PubChem CID11166376
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid
SMILESC/C=C/CCCCC[C@@H]1CC=C[C@H](CC(=O)O)[C@H]1C[C@@H]1OC(C)(C)O[C@H]1CC/C=C/C
InChIInChI=1S/C27H44O4/c1-5-7-9-10-11-13-15-21-16-14-17-22(19-26(28)29)23(21)20-25-24(18-12-8-6-2)30-27(3,4)31-25/h5-8,14,17,21-25H,9-13,15-16,18-20H2,1-4H3,(H,28,29)/b7-5+,8-6+/t21-,22-,23+,24+,25+/m1/s1
InChIKeyWYAGBXMIRBTHHP-CCVSSRLKSA-N
XLogP7.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid with MolForge

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Related Compounds

alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z)-9-octadecenoate
CID 6452701
2,3-Dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 46937340
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z,Z)-9,12-octadecadienoate
CID 6453341
2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, pentyl ester
CID 3085371
(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
CID 52943700
[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 162866371
2-Cyclohexene-1-octanoic acid, 5-[[(2-ethylhexyl)oxy]carbonyl]-4-hexyl-
CID 107013
2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, mono(2-ethylhexyl) ester
CID 3085772
2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, monododecyl ester
CID 3085773
5-[11-(2-Acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid
CID 91168141
2-Hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid
CID 73556432
5-{8-[(2-Ethylhexyl)oxy]-8-oxooctyl}-2-hexylcyclohex-3-ene-1-carboxylic acid
CID 73556730

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid (CID 11166376) is 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid is C/C=C/CCCCC[C@@H]1CC=C[C@H](CC(=O)O)[C@H]1C[C@@H]1OC(C)(C)O[C@H]1CC/C=C/C.
What is the InChIKey of 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid?
The InChIKey is WYAGBXMIRBTHHP-CCVSSRLKSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-7-9-10-11-13-15-21-16-14-17-22(19-26(28)29)23(21)20-25-24(18-12-8-6-2)30-27(3,4)31-25/h5-8,14,17,21-25H,9-13,15-16,18-20H2,1-4H3,(H,28,29)/b7-5+,8-6+/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid?
2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid has a molecular weight of 432.65 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6S)-6-[[(4S,5S)-2,2-dimethyl-5-[(E)-pent-3-enyl]-1,3-dioxolan-4-yl]methyl]-5-[(E)-oct-6-enyl]cyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 11166376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).