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

C20H30O — CID 11369677

IUPAC(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CC=O)C(C)(C)CCC1
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,15,17H,7,10,13-14H2,1-5H3/b9-6+,12-11+,16-8+
InChIKeyYBLASMZMTCDCLQ-HRYGCDPOSA-N
MW286.46 g/mol
LogP5.80
Rot. Bonds6

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

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal (PubChem CID 11369677) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal.

Molecular Properties

Compound Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal
PubChem CID11369677
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CC=O)C(C)(C)CCC1
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,15,17H,7,10,13-14H2,1-5H3/b9-6+,12-11+,16-8+
InChIKeyYBLASMZMTCDCLQ-HRYGCDPOSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal?
The IUPAC name of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal (CID 11369677) is (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal.
What is the SMILES notation for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal?
The canonical SMILES for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal is CC1=C(/C=C/C(C)=C/C=C/C(C)CC=O)C(C)(C)CCC1.
What is the InChIKey of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal?
The InChIKey is YBLASMZMTCDCLQ-HRYGCDPOSA-N. The full InChI is InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,15,17H,7,10,13-14H2,1-5H3/b9-6+,12-11+,16-8+.
What are the key properties of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal?
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal has a molecular weight of 286.46 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal is sourced from PubChem (CID 11369677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).