(2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid

C21H32O2 — CID 89261018

IUPAC(2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid
SMILESCCCC/C(C)=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)C
InChIInChI=1S/C21H32O2/c1-7-8-12-19(6)20(16(2)3)14-13-17(4)10-9-11-18(5)15-21(22)23/h9-11,13-16H,7-8,12H2,1-6H3,(H,22,23)/b11-9+,14-13+,17-10+,18-15-,20-19-
InChIKeyWXXUZJHFWKTTGS-UQUOGKCISA-N
MW316.49 g/mol
LogP6.24
Rot. Bonds9

About (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid

(2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid (PubChem CID 89261018) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name(2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid
PubChem CID89261018
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid
SMILESCCCC/C(C)=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)C
InChIInChI=1S/C21H32O2/c1-7-8-12-19(6)20(16(2)3)14-13-17(4)10-9-11-18(5)15-21(22)23/h9-11,13-16H,7-8,12H2,1-6H3,(H,22,23)/b11-9+,14-13+,17-10+,18-15-,20-19-
InChIKeyWXXUZJHFWKTTGS-UQUOGKCISA-N
XLogP6.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid with MolForge

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Related Compounds

(2E,4E,6E,8E,10E)-N-(4-hydroxyphenyl)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenamide
CID 89259061
3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid
CID 54362744
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
12-methoxy-3,5,9-trimethyl-12-oxododeca-2,4,6,8,10-pentaenoic acid
CID 162916970
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
9-(2-butyl-6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 74394436
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
CID 54343743
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid
CID 21242366
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid
CID 11050736

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid?
The IUPAC name of (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid (CID 89261018) is (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid is CCCC/C(C)=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)C.
What is the InChIKey of (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid?
The InChIKey is WXXUZJHFWKTTGS-UQUOGKCISA-N. The full InChI is InChI=1S/C21H32O2/c1-7-8-12-19(6)20(16(2)3)14-13-17(4)10-9-11-18(5)15-21(22)23/h9-11,13-16H,7-8,12H2,1-6H3,(H,22,23)/b11-9+,14-13+,17-10+,18-15-,20-19-.
What are the key properties of (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid?
(2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid has a molecular weight of 316.49 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E,10E)-3,7,11-trimethyl-10-propan-2-ylpentadeca-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 89261018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).