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

C20H32O2 — CID 23344957

IUPAC(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol
SMILESCC1=C(CC(O)/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIInChI=1S/C20H32O2/c1-15(11-13-21)8-6-9-17(3)19(22)14-18-16(2)10-7-12-20(18,4)5/h6,8-9,11,19,21-22H,7,10,12-14H2,1-5H3/b8-6+,15-11+,17-9+
InChIKeyMPMMQUUAJWVIOG-TUNHMGQWSA-N
MW304.47 g/mol
LogP4.71
Rot. Bonds6

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

(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol (PubChem CID 23344957) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol.

Molecular Properties

Compound Name(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol
PubChem CID23344957
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol
SMILESCC1=C(CC(O)/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIInChI=1S/C20H32O2/c1-15(11-13-21)8-6-9-17(3)19(22)14-18-16(2)10-7-12-20(18,4)5/h6,8-9,11,19,21-22H,7,10,12-14H2,1-5H3/b8-6+,15-11+,17-9+
InChIKeyMPMMQUUAJWVIOG-TUNHMGQWSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol with MolForge

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Launch Full Analysis

Related Compounds

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CID 62126
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CID 5281242
(3S,3'S)-Zeaxanthin
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CID 6438629
Rubixanthin
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Xanthophyll
CID 5368396
Meso-Zeaxanthin
CID 6442658
Isocryptoxanthin
CID 9959307

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol?
The IUPAC name of (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol (CID 23344957) is (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol.
What is the SMILES notation for (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol?
The canonical SMILES for (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol is CC1=C(CC(O)/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol?
The InChIKey is MPMMQUUAJWVIOG-TUNHMGQWSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(11-13-21)8-6-9-17(3)19(22)14-18-16(2)10-7-12-20(18,4)5/h6,8-9,11,19,21-22H,7,10,12-14H2,1-5H3/b8-6+,15-11+,17-9+.
What are the key properties of (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol?
(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol has a molecular weight of 304.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,8-diol is sourced from PubChem (CID 23344957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).