3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one

C16H26O2 — CID 25001337

IUPAC3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=C\CC1CCOC1=O
InChIInChI=1S/C16H26O2/c1-11(2)15-7-4-12(3)10-14(15)6-5-13-8-9-18-16(13)17/h6,11-13,15H,4-5,7-10H2,1-3H3/b14-6+/t12-,13?,15+/m1/s1
InChIKeyUYNCVCPOLABQES-XYEVPPFXSA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds3

About 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one

3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one (PubChem CID 25001337) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one
PubChem CID25001337
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=C\CC1CCOC1=O
InChIInChI=1S/C16H26O2/c1-11(2)15-7-4-12(3)10-14(15)6-5-13-8-9-18-16(13)17/h6,11-13,15H,4-5,7-10H2,1-3H3/b14-6+/t12-,13?,15+/m1/s1
InChIKeyUYNCVCPOLABQES-XYEVPPFXSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one?
The IUPAC name of 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one (CID 25001337) is 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one.
What is the SMILES notation for 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one?
The canonical SMILES for 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one is CC(C)[C@@H]1CC[C@@H](C)C/C1=C\CC1CCOC1=O.
What is the InChIKey of 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one?
The InChIKey is UYNCVCPOLABQES-XYEVPPFXSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(2)15-7-4-12(3)10-14(15)6-5-13-8-9-18-16(13)17/h6,11-13,15H,4-5,7-10H2,1-3H3/b14-6+/t12-,13?,15+/m1/s1.
What are the key properties of 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one?
3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one has a molecular weight of 250.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]ethyl]oxolan-2-one is sourced from PubChem (CID 25001337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).