(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol

C20H32O2 — CID 155561546

IUPAC(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol
SMILESC=C(C)[C@@]1(O)/C=C/[C@@](C)(O)CC/C=C(/C)CC/C=C(\C)CC1
InChIInChI=1S/C20H32O2/c1-16(2)20(22)13-11-18(4)9-6-8-17(3)10-7-12-19(5,21)14-15-20/h9-10,14-15,21-22H,1,6-8,11-13H2,2-5H3/b15-14+,17-10-,18-9+/t19-,20-/m0/s1
InChIKeyYIGWRODYLMCBTN-GQENYVEASA-N
MW304.47 g/mol
LogP4.85
Rot. Bonds1

About (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol

(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol (PubChem CID 155561546) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol.

Molecular Properties

Compound Name(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol
PubChem CID155561546
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol
SMILESC=C(C)[C@@]1(O)/C=C/[C@@](C)(O)CC/C=C(/C)CC/C=C(\C)CC1
InChIInChI=1S/C20H32O2/c1-16(2)20(22)13-11-18(4)9-6-8-17(3)10-7-12-19(5,21)14-15-20/h9-10,14-15,21-22H,1,6-8,11-13H2,2-5H3/b15-14+,17-10-,18-9+/t19-,20-/m0/s1
InChIKeyYIGWRODYLMCBTN-GQENYVEASA-N
XLogP4.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol with MolForge

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Related Compounds

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CID 12618691
(1S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
CID 11105550
trans-1-Methyl-4-(1-methylvinyl)cyclohex-2-en-1-ol
CID 155626
Limonen-4-ol
CID 527428
3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol
CID 92862
p-Mentha-2,8-dien-1-ol, (Z)-
CID 5319363
2,7-Nonadien-4-ol, 4,8-dimethyl-
CID 71326916
1-((1E)-hex-1-en-1-yl)cyclohexan-1-ol
CID 5352482
alpha-Cembratriene-ol
CID 10859245
Thunbergol
CID 5363523

Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol?
The IUPAC name of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol (CID 155561546) is (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol.
What is the SMILES notation for (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol?
The canonical SMILES for (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol is C=C(C)[C@@]1(O)/C=C/[C@@](C)(O)CC/C=C(/C)CC/C=C(\C)CC1.
What is the InChIKey of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol?
The InChIKey is YIGWRODYLMCBTN-GQENYVEASA-N. The full InChI is InChI=1S/C20H32O2/c1-16(2)20(22)13-11-18(4)9-6-8-17(3)10-7-12-19(5,21)14-15-20/h9-10,14-15,21-22H,1,6-8,11-13H2,2-5H3/b15-14+,17-10-,18-9+/t19-,20-/m0/s1.
What are the key properties of (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol?
(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol has a molecular weight of 304.47 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-prop-1-en-2-ylcyclotetradeca-2,7,11-triene-1,4-diol is sourced from PubChem (CID 155561546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).