(5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene

C24H38O3 — CID 143467201

IUPAC(5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene
SMILESC=CC(C)C(=O)/C=C/C(=CC)/C=C(OC)\C(=C/CC)OC.CC/C=C/CC
InChIInChI=1S/C18H26O3.C6H12/c1-7-10-17(20-5)18(21-6)13-15(9-3)11-12-16(19)14(4)8-2;1-3-5-6-4-2/h8-14H,2,7H2,1,3-6H3;5-6H,3-4H2,1-2H3/b12-11+,15-9?,17-10+,18-13+;6-5+
InChIKeyXOYAZELTAQTPRA-WHRVIUFSSA-N
MW374.57 g/mol
LogP6.71
Rot. Bonds11

About (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene

(5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene (PubChem CID 143467201) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene.

Molecular Properties

Compound Name(5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene
PubChem CID143467201
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene
SMILESC=CC(C)C(=O)/C=C/C(=CC)/C=C(OC)\C(=C/CC)OC.CC/C=C/CC
InChIInChI=1S/C18H26O3.C6H12/c1-7-10-17(20-5)18(21-6)13-15(9-3)11-12-16(19)14(4)8-2;1-3-5-6-4-2/h8-14H,2,7H2,1,3-6H3;5-6H,3-4H2,1-2H3/b12-11+,15-9?,17-10+,18-13+;6-5+
InChIKeyXOYAZELTAQTPRA-WHRVIUFSSA-N
XLogP6.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene?
The IUPAC name of (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene (CID 143467201) is (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene.
What is the SMILES notation for (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene?
The canonical SMILES for (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene is C=CC(C)C(=O)/C=C/C(=CC)/C=C(OC)\C(=C/CC)OC.CC/C=C/CC.
What is the InChIKey of (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene?
The InChIKey is XOYAZELTAQTPRA-WHRVIUFSSA-N. The full InChI is InChI=1S/C18H26O3.C6H12/c1-7-10-17(20-5)18(21-6)13-15(9-3)11-12-16(19)14(4)8-2;1-3-5-6-4-2/h8-14H,2,7H2,1,3-6H3;5-6H,3-4H2,1-2H3/b12-11+,15-9?,17-10+,18-13+;6-5+.
What are the key properties of (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene?
(5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene has a molecular weight of 374.57 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,10E)-7-ethylidene-9,10-dimethoxy-3-methyltrideca-1,5,8,10-tetraen-4-one;(E)-hex-3-ene is sourced from PubChem (CID 143467201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).