(5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one

C10H16O2 — CID 122378137

IUPAC(5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@@H]1CC(C)(C)C(=O)O1
InChIInChI=1S/C10H16O2/c1-7(2)5-8-6-10(3,4)9(11)12-8/h5,8H,6H2,1-4H3/t8-/m1/s1
InChIKeyIFJSBVWRVWAPGW-MRVPVSSYSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds1

About (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one

(5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 122378137) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID122378137
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@@H]1CC(C)(C)C(=O)O1
InChIInChI=1S/C10H16O2/c1-7(2)5-8-6-10(3,4)9(11)12-8/h5,8H,6H2,1-4H3/t8-/m1/s1
InChIKeyIFJSBVWRVWAPGW-MRVPVSSYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Marmelolactone A
CID 101282726
Marmelolactone B
CID 101282733
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
3-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]oxolan-2-one
CID 131751904
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
CID 162990243

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one (CID 122378137) is (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one is CC(C)=C[C@@H]1CC(C)(C)C(=O)O1.
What is the InChIKey of (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is IFJSBVWRVWAPGW-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)5-8-6-10(3,4)9(11)12-8/h5,8H,6H2,1-4H3/t8-/m1/s1.
What are the key properties of (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one?
(5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 122378137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).