(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol

C16H28O2 — CID 6437622

IUPAC(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol
SMILESCCC(C)(O)C(O)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+
InChIKeyLYXITZQJPFABBF-ZZAMHKPASA-N
MW252.40 g/mol
LogP3.76
Rot. Bonds7

About (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol

(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol (PubChem CID 6437622) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol.

Molecular Properties

Compound Name(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol
PubChem CID6437622
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol
SMILESCCC(C)(O)C(O)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+
InChIKeyLYXITZQJPFABBF-ZZAMHKPASA-N
XLogP3.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.76
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol?
The IUPAC name of (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol (CID 6437622) is (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol.
What is the SMILES notation for (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol?
The canonical SMILES for (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol is CCC(C)(O)C(O)/C=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol?
The InChIKey is LYXITZQJPFABBF-ZZAMHKPASA-N. The full InChI is InChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+.
What are the key properties of (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol?
(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol has a molecular weight of 252.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol is sourced from PubChem (CID 6437622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).