(3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one

C22H38O3 — CID 23266102

IUPAC(3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one
SMILESCOC(C/C=C(\C)CC/C=C(\C)CCC(/C=C/C(C)=O)C(C)C)OC
InChIInChI=1S/C22H38O3/c1-17(2)21(15-13-20(5)23)14-11-18(3)9-8-10-19(4)12-16-22(24-6)25-7/h9,12-13,15,17,21-22H,8,10-11,14,16H2,1-7H3/b15-13+,18-9+,19-12+
InChIKeyMMADLRBZCFNPFT-AMMZXCDVSA-N
MW350.54 g/mol
LogP5.87
Rot. Bonds13

About (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one

(3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one (PubChem CID 23266102) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one.

Molecular Properties

Compound Name(3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one
PubChem CID23266102
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one
SMILESCOC(C/C=C(\C)CC/C=C(\C)CCC(/C=C/C(C)=O)C(C)C)OC
InChIInChI=1S/C22H38O3/c1-17(2)21(15-13-20(5)23)14-11-18(3)9-8-10-19(4)12-16-22(24-6)25-7/h9,12-13,15,17,21-22H,8,10-11,14,16H2,1-7H3/b15-13+,18-9+,19-12+
InChIKeyMMADLRBZCFNPFT-AMMZXCDVSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 14662916

Frequently Asked Questions

What is the IUPAC name of (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one?
The IUPAC name of (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one (CID 23266102) is (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one.
What is the SMILES notation for (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one?
The canonical SMILES for (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one is COC(C/C=C(\C)CC/C=C(\C)CCC(/C=C/C(C)=O)C(C)C)OC.
What is the InChIKey of (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one?
The InChIKey is MMADLRBZCFNPFT-AMMZXCDVSA-N. The full InChI is InChI=1S/C22H38O3/c1-17(2)21(15-13-20(5)23)14-11-18(3)9-8-10-19(4)12-16-22(24-6)25-7/h9,12-13,15,17,21-22H,8,10-11,14,16H2,1-7H3/b15-13+,18-9+,19-12+.
What are the key properties of (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one?
(3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one has a molecular weight of 350.54 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one is sourced from PubChem (CID 23266102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).