(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal

C20H32O — CID 165111449

IUPAC(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
SMILESCC(=CC=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,13,15H,6-7,9-12,14H2,1-5H3/b16-8+,17-13?
InChIKeyLBCCBYUDEZUQEV-PKHKUEIGSA-N
MW288.47 g/mol
LogP6.16
Rot. Bonds7

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

(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal (PubChem CID 165111449) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal.

Molecular Properties

Compound Name(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
PubChem CID165111449
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
SMILESCC(=CC=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,13,15H,6-7,9-12,14H2,1-5H3/b16-8+,17-13?
InChIKeyLBCCBYUDEZUQEV-PKHKUEIGSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
The IUPAC name of (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal (CID 165111449) is (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal.
What is the SMILES notation for (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
The canonical SMILES for (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal is CC(=CC=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
The InChIKey is LBCCBYUDEZUQEV-PKHKUEIGSA-N. The full InChI is InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,13,15H,6-7,9-12,14H2,1-5H3/b16-8+,17-13?.
What are the key properties of (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal has a molecular weight of 288.47 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal is sourced from PubChem (CID 165111449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).