(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one

C18H32O2 — CID 22966989

IUPAC(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
SMILESC=CCCCC(C)C(OC)C(C)C(=O)C(C)(C)/C=C/C
InChIInChI=1S/C18H32O2/c1-8-10-11-12-14(3)16(20-7)15(4)17(19)18(5,6)13-9-2/h8-9,13-16H,1,10-12H2,2-7H3/b13-9+
InChIKeySODVOUGYHUPUHE-UKTHLTGXSA-N
MW280.45 g/mol
LogP4.80
Rot. Bonds10

About (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one

(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one (PubChem CID 22966989) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one.

Molecular Properties

Compound Name(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
PubChem CID22966989
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
SMILESC=CCCCC(C)C(OC)C(C)C(=O)C(C)(C)/C=C/C
InChIInChI=1S/C18H32O2/c1-8-10-11-12-14(3)16(20-7)15(4)17(19)18(5,6)13-9-2/h8-9,13-16H,1,10-12H2,2-7H3/b13-9+
InChIKeySODVOUGYHUPUHE-UKTHLTGXSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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ethyl (8E)-17-oxocycloheptadec-8-ene-1-carboxylate
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(2E)-7-hydroxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
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Frequently Asked Questions

What is the IUPAC name of (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
The IUPAC name of (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one (CID 22966989) is (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one.
What is the SMILES notation for (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
The canonical SMILES for (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one is C=CCCCC(C)C(OC)C(C)C(=O)C(C)(C)/C=C/C.
What is the InChIKey of (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
The InChIKey is SODVOUGYHUPUHE-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H32O2/c1-8-10-11-12-14(3)16(20-7)15(4)17(19)18(5,6)13-9-2/h8-9,13-16H,1,10-12H2,2-7H3/b13-9+.
What are the key properties of (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one?
(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one has a molecular weight of 280.45 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one is sourced from PubChem (CID 22966989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).