(2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol

C20H30O2 — CID 6438154

IUPAC(2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol
SMILESCC1=CCCC(C)(C)/C1=C\C=C(C)\C=C\C=C(/C)[C@@H](O)CO
InChIInChI=1S/C20H30O2/c1-15(8-6-9-17(3)19(22)14-21)11-12-18-16(2)10-7-13-20(18,4)5/h6,8-12,19,21-22H,7,13-14H2,1-5H3/b8-6+,15-11+,17-9+,18-12-/t19-/m0/s1
InChIKeyPCRZONNRANOQPA-ZVSDKSQSSA-N
MW302.46 g/mol
LogP4.48
Rot. Bonds5

About (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol

(2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol (PubChem CID 6438154) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol.

Molecular Properties

Compound Name(2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol
PubChem CID6438154
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol
SMILESCC1=CCCC(C)(C)/C1=C\C=C(C)\C=C\C=C(/C)[C@@H](O)CO
InChIInChI=1S/C20H30O2/c1-15(8-6-9-17(3)19(22)14-21)11-12-18-16(2)10-7-13-20(18,4)5/h6,8-12,19,21-22H,7,13-14H2,1-5H3/b8-6+,15-11+,17-9+,18-12-/t19-/m0/s1
InChIKeyPCRZONNRANOQPA-ZVSDKSQSSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol?
The IUPAC name of (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol (CID 6438154) is (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol.
What is the SMILES notation for (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol?
The canonical SMILES for (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol is CC1=CCCC(C)(C)/C1=C\C=C(C)\C=C\C=C(/C)[C@@H](O)CO.
What is the InChIKey of (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol?
The InChIKey is PCRZONNRANOQPA-ZVSDKSQSSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(8-6-9-17(3)19(22)14-21)11-12-18-16(2)10-7-13-20(18,4)5/h6,8-12,19,21-22H,7,13-14H2,1-5H3/b8-6+,15-11+,17-9+,18-12-/t19-/m0/s1.
What are the key properties of (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol?
(2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol has a molecular weight of 302.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E,7E,9E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-triene-1,2-diol is sourced from PubChem (CID 6438154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).