(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one

C16H26O2 — CID 5367553

IUPAC(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one
SMILESCC(=O)/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C16H26O2/c1-12(9-10-15-16(4,5)18-15)7-6-8-13(2)11-14(3)17/h7,11,15H,6,8-10H2,1-5H3/b12-7+,13-11+
InChIKeyPRGQFAYHFIEOEZ-ZPLWXOMKSA-N
MW250.38 g/mol
LogP4.21
Rot. Bonds7

About (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one

(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one (PubChem CID 5367553) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one.

Molecular Properties

Compound Name(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one
PubChem CID5367553
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one
SMILESCC(=O)/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C16H26O2/c1-12(9-10-15-16(4,5)18-15)7-6-8-13(2)11-14(3)17/h7,11,15H,6,8-10H2,1-5H3/b12-7+,13-11+
InChIKeyPRGQFAYHFIEOEZ-ZPLWXOMKSA-N
XLogP4.21
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one?
The IUPAC name of (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one (CID 5367553) is (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one.
What is the SMILES notation for (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one?
The canonical SMILES for (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one is CC(=O)/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one?
The InChIKey is PRGQFAYHFIEOEZ-ZPLWXOMKSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(9-10-15-16(4,5)18-15)7-6-8-13(2)11-14(3)17/h7,11,15H,6,8-10H2,1-5H3/b12-7+,13-11+.
What are the key properties of (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one?
(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dien-2-one is sourced from PubChem (CID 5367553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).