(2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid

C29H42O3 — CID 101136315

IUPAC(2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid
SMILESC=C(C)C(C/C=C(\C)CC/C=C\CCC=C(C)C)CC/C(=C/CCc1ccoc1)C(=O)O
InChIInChI=1S/C29H42O3/c1-23(2)12-9-7-6-8-10-13-25(5)16-17-27(24(3)4)18-19-28(29(30)31)15-11-14-26-20-21-32-22-26/h6,8,12,15-16,20-22,27H,3,7,9-11,13-14,17-19H2,1-2,4-5H3,(H,30,31)/b8-6-,25-16+,28-15-
InChIKeyDPCFRWLURJRRGS-BZZDFEAQSA-N
MW438.65 g/mol
LogP8.61
Rot. Bonds16

About (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid

(2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid (PubChem CID 101136315) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid.

Molecular Properties

Compound Name(2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid
PubChem CID101136315
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name(2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid
SMILESC=C(C)C(C/C=C(\C)CC/C=C\CCC=C(C)C)CC/C(=C/CCc1ccoc1)C(=O)O
InChIInChI=1S/C29H42O3/c1-23(2)12-9-7-6-8-10-13-25(5)16-17-27(24(3)4)18-19-28(29(30)31)15-11-14-26-20-21-32-22-26/h6,8,12,15-16,20-22,27H,3,7,9-11,13-14,17-19H2,1-2,4-5H3,(H,30,31)/b8-6-,25-16+,28-15-
InChIKeyDPCFRWLURJRRGS-BZZDFEAQSA-N
XLogP8.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid?
The IUPAC name of (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid (CID 101136315) is (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid.
What is the SMILES notation for (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid?
The canonical SMILES for (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid is C=C(C)C(C/C=C(\C)CC/C=C\CCC=C(C)C)CC/C(=C/CCc1ccoc1)C(=O)O.
What is the InChIKey of (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid?
The InChIKey is DPCFRWLURJRRGS-BZZDFEAQSA-N. The full InChI is InChI=1S/C29H42O3/c1-23(2)12-9-7-6-8-10-13-25(5)16-17-27(24(3)4)18-19-28(29(30)31)15-11-14-26-20-21-32-22-26/h6,8,12,15-16,20-22,27H,3,7,9-11,13-14,17-19H2,1-2,4-5H3,(H,30,31)/b8-6-,25-16+,28-15-.
What are the key properties of (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid?
(2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid has a molecular weight of 438.65 g/mol, XLogP of 8.61, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7E,11Z)-2-[3-(furan-3-yl)propylidene]-8,16-dimethyl-5-prop-1-en-2-ylheptadeca-7,11,15-trienoic acid is sourced from PubChem (CID 101136315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).