(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol

C20H30O — CID 102404353

IUPAC(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CCO)C(C)(C)CC=C1
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/h6-12,17,21H,13-15H2,1-5H3/b9-6+,12-11+,16-8+
InChIKeyHRIZQYUEJYDJLD-HRYGCDPOSA-N
MW286.46 g/mol
LogP5.37
Rot. Bonds6

About (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol (PubChem CID 102404353) 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-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol.

Molecular Properties

Compound Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol
PubChem CID102404353
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CCO)C(C)(C)CC=C1
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/h6-12,17,21H,13-15H2,1-5H3/b9-6+,12-11+,16-8+
InChIKeyHRIZQYUEJYDJLD-HRYGCDPOSA-N
XLogP5.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.37
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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol?
The IUPAC name of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol (CID 102404353) is (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol.
What is the SMILES notation for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol?
The canonical SMILES for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)CCO)C(C)(C)CC=C1.
What is the InChIKey of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol?
The InChIKey is HRIZQYUEJYDJLD-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/h6-12,17,21H,13-15H2,1-5H3/b9-6+,12-11+,16-8+.
What are the key properties of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol?
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol has a molecular weight of 286.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 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-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6,8-trien-1-ol is sourced from PubChem (CID 102404353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).