(5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one

C15H24O3 — CID 162907181

IUPAC(5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
SMILESCC(=O)CC[C@H](/C=C/[C@@]1(C)CCC(=O)O1)C(C)C
InChIInChI=1S/C15H24O3/c1-11(2)13(6-5-12(3)16)7-9-15(4)10-8-14(17)18-15/h7,9,11,13H,5-6,8,10H2,1-4H3/b9-7+/t13-,15+/m1/s1
InChIKeyVNIPCLUJYQFEPB-GMTGPXDGSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds6

About (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one

(5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one (PubChem CID 162907181) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
PubChem CID162907181
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
SMILESCC(=O)CC[C@H](/C=C/[C@@]1(C)CCC(=O)O1)C(C)C
InChIInChI=1S/C15H24O3/c1-11(2)13(6-5-12(3)16)7-9-15(4)10-8-14(17)18-15/h7,9,11,13H,5-6,8,10H2,1-4H3/b9-7+/t13-,15+/m1/s1
InChIKeyVNIPCLUJYQFEPB-GMTGPXDGSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]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

Related Compounds

(3S,3aR,6aS)-3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 101410414
(5R)-5-methyl-5-[(E,3R)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
CID 162907183
(3R,3aR,6aS)-3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 163010359
(E,5R)-7-[(2S)-2-methyloxolan-2-yl]-5-propan-2-ylhept-6-en-2-one
CID 163045772
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
(4-Methyl-1-propan-2-ylcyclohex-2-en-1-yl) acetate
CID 6632
(7S)-10-oxo-4-methyl-7-isopropyl-(5E)-undecen-4-olide
CID 6443562
(3aS,6aR)-6a-methyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
CID 10975556
1-Oxaspiro[4.5]dec-6-en-2-one, 4,4,8-trimethyl-, (5S,8R)-
CID 11287018
(R)-5-methyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277938
(R)-5-ethyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277939
(R)-5-((R)-2-oxoheptan-4-yl)-5-propylfuran-2(5H)-one
CID 86277940

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
The IUPAC name of (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one (CID 162907181) is (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
The canonical SMILES for (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one is CC(=O)CC[C@H](/C=C/[C@@]1(C)CCC(=O)O1)C(C)C.
What is the InChIKey of (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
The InChIKey is VNIPCLUJYQFEPB-GMTGPXDGSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)13(6-5-12(3)16)7-9-15(4)10-8-14(17)18-15/h7,9,11,13H,5-6,8,10H2,1-4H3/b9-7+/t13-,15+/m1/s1.
What are the key properties of (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
(5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[(E,3S)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one is sourced from PubChem (CID 162907181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).