(4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid

C21H30O2 — CID 15125877

IUPAC(4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
SMILESC=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(C)C(=O)O
InChIInChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13,18H,2,8,11,14H2,1,3-6H3,(H,22,23)/b10-7+,13-12+,15-9+
InChIKeyJVNZTBXNNSQXJS-FGKSVAIXSA-N
MW314.47 g/mol
LogP5.85
Rot. Bonds6

About (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid

(4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid (PubChem CID 15125877) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid.

Molecular Properties

Compound Name(4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
PubChem CID15125877
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
SMILESC=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(C)C(=O)O
InChIInChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13,18H,2,8,11,14H2,1,3-6H3,(H,22,23)/b10-7+,13-12+,15-9+
InChIKeyJVNZTBXNNSQXJS-FGKSVAIXSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The IUPAC name of (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid (CID 15125877) is (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid.
What is the SMILES notation for (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The canonical SMILES for (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid is C=C(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(C)C(=O)O.
What is the InChIKey of (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The InChIKey is JVNZTBXNNSQXJS-FGKSVAIXSA-N. The full InChI is InChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13,18H,2,8,11,14H2,1,3-6H3,(H,22,23)/b10-7+,13-12+,15-9+.
What are the key properties of (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
(4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid is sourced from PubChem (CID 15125877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).