(2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol

C20H32O — CID 139592030

IUPAC(2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol
SMILESCC1=C(/C=C/C(C)CCC/C(C)=C/CO)C(C)(C)CC=C1
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/h7,10-13,16,21H,6,8-9,14-15H2,1-5H3/b12-11+,17-13+
InChIKeyNOGARWABLRBBCA-AETJLUGGSA-N
MW288.48 g/mol
LogP5.59
Rot. Bonds7

About (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol

(2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol (PubChem CID 139592030) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol.

Molecular Properties

Compound Name(2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol
PubChem CID139592030
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol
SMILESCC1=C(/C=C/C(C)CCC/C(C)=C/CO)C(C)(C)CC=C1
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/h7,10-13,16,21H,6,8-9,14-15H2,1-5H3/b12-11+,17-13+
InChIKeyNOGARWABLRBBCA-AETJLUGGSA-N
XLogP5.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol?
The IUPAC name of (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol (CID 139592030) is (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol.
What is the SMILES notation for (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol?
The canonical SMILES for (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol is CC1=C(/C=C/C(C)CCC/C(C)=C/CO)C(C)(C)CC=C1.
What is the InChIKey of (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol?
The InChIKey is NOGARWABLRBBCA-AETJLUGGSA-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/h7,10-13,16,21H,6,8-9,14-15H2,1-5H3/b12-11+,17-13+.
What are the key properties of (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol?
(2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol has a molecular weight of 288.48 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol is sourced from PubChem (CID 139592030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).