(4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one

C25H40O5 — CID 123943656

IUPAC(4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)C/C=C/C(C)C(C)=O)C(C)C1O
InChIInChI=1S/C25H40O5/c1-16(12-9-13-18(3)20(5)26)10-8-11-17(2)14-15-21-19(4)22(27)24(29-6)25(30-7)23(21)28/h9-10,13-14,18-19,21-23,27-28H,8,11-12,15H2,1-7H3/b13-9+,16-10?,17-14?
InChIKeyIXPLSXKYEJWROZ-VJQGEPTOSA-N
MW420.59 g/mol
LogP4.71
Rot. Bonds11

About (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one

(4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one (PubChem CID 123943656) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one.

Molecular Properties

Compound Name(4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one
PubChem CID123943656
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)C/C=C/C(C)C(C)=O)C(C)C1O
InChIInChI=1S/C25H40O5/c1-16(12-9-13-18(3)20(5)26)10-8-11-17(2)14-15-21-19(4)22(27)24(29-6)25(30-7)23(21)28/h9-10,13-14,18-19,21-23,27-28H,8,11-12,15H2,1-7H3/b13-9+,16-10?,17-14?
InChIKeyIXPLSXKYEJWROZ-VJQGEPTOSA-N
XLogP4.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one?
The IUPAC name of (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one (CID 123943656) is (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one.
What is the SMILES notation for (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one?
The canonical SMILES for (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one is COC1=C(OC)C(O)C(CC=C(C)CCC=C(C)C/C=C/C(C)C(C)=O)C(C)C1O.
What is the InChIKey of (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one?
The InChIKey is IXPLSXKYEJWROZ-VJQGEPTOSA-N. The full InChI is InChI=1S/C25H40O5/c1-16(12-9-13-18(3)20(5)26)10-8-11-17(2)14-15-21-19(4)22(27)24(29-6)25(30-7)23(21)28/h9-10,13-14,18-19,21-23,27-28H,8,11-12,15H2,1-7H3/b13-9+,16-10?,17-14?.
What are the key properties of (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one?
(4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one has a molecular weight of 420.59 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-13-(2,5-dihydroxy-3,4-dimethoxy-6-methylcyclohex-3-en-1-yl)-3,7,11-trimethyltrideca-4,7,11-trien-2-one is sourced from PubChem (CID 123943656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).