(3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one

C14H24O2 — CID 21024695

IUPAC(3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one
SMILESCC(C/C=C1/CC(C)OC1=O)CC(C)(C)C
InChIInChI=1S/C14H24O2/c1-10(9-14(3,4)5)6-7-12-8-11(2)16-13(12)15/h7,10-11H,6,8-9H2,1-5H3/b12-7-
InChIKeyYHEFXCQGOIEIDG-GHXNOFRVSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds3

About (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one

(3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one (PubChem CID 21024695) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one
PubChem CID21024695
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one
SMILESCC(C/C=C1/CC(C)OC1=O)CC(C)(C)C
InChIInChI=1S/C14H24O2/c1-10(9-14(3,4)5)6-7-12-8-11(2)16-13(12)15/h7,10-11H,6,8-9H2,1-5H3/b12-7-
InChIKeyYHEFXCQGOIEIDG-GHXNOFRVSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one?
The IUPAC name of (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one (CID 21024695) is (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one?
The canonical SMILES for (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one is CC(C/C=C1/CC(C)OC1=O)CC(C)(C)C.
What is the InChIKey of (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one?
The InChIKey is YHEFXCQGOIEIDG-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(9-14(3,4)5)6-7-12-8-11(2)16-13(12)15/h7,10-11H,6,8-9H2,1-5H3/b12-7-.
What are the key properties of (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one?
(3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-3-(3,5,5-trimethylhexylidene)oxolan-2-one is sourced from PubChem (CID 21024695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).