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

C20H28O2 — CID 15125876

IUPAC(4E,6E,8E)-7-methyl-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)CC(=O)O
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12H,2,7,10,13-14H2,1,3-5H3,(H,21,22)/b9-6+,12-11+,15-8+
InChIKeyMOVUUAMFNFXGHB-CISKFWAASA-N
MW300.44 g/mol
LogP5.60
Rot. Bonds6

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

(4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid (PubChem CID 15125876) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid.

Molecular Properties

Compound Name(4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
PubChem CID15125876
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4E,6E,8E)-7-methyl-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)CC(=O)O
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12H,2,7,10,13-14H2,1,3-5H3,(H,21,22)/b9-6+,12-11+,15-8+
InChIKeyMOVUUAMFNFXGHB-CISKFWAASA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.60
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)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The IUPAC name of (4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid (CID 15125876) is (4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid.
What is the SMILES notation for (4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The canonical SMILES for (4E,6E,8E)-7-methyl-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)CC(=O)O.
What is the InChIKey of (4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The InChIKey is MOVUUAMFNFXGHB-CISKFWAASA-N. The full InChI is InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12H,2,7,10,13-14H2,1,3-5H3,(H,21,22)/b9-6+,12-11+,15-8+.
What are the key properties of (4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
(4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid has a molecular weight of 300.44 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid is sourced from PubChem (CID 15125876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).