(5S)-3-methylidene-5-octyloxolan-2-one

C13H22O2 — CID 13466845

IUPAC(5S)-3-methylidene-5-octyloxolan-2-one
SMILESC=C1C[C@H](CCCCCCCC)OC1=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-10-11(2)13(14)15-12/h12H,2-10H2,1H3/t12-/m0/s1
InChIKeyDHWBXQIRWNFCCJ-LBPRGKRZSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds7

About (5S)-3-methylidene-5-octyloxolan-2-one

(5S)-3-methylidene-5-octyloxolan-2-one (PubChem CID 13466845) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (5S)-3-methylidene-5-octyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-methylidene-5-octyloxolan-2-one
PubChem CID13466845
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(5S)-3-methylidene-5-octyloxolan-2-one
SMILESC=C1C[C@H](CCCCCCCC)OC1=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-10-11(2)13(14)15-12/h12H,2-10H2,1H3/t12-/m0/s1
InChIKeyDHWBXQIRWNFCCJ-LBPRGKRZSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-3-methylidene-5-octyloxolan-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

3-methylidene-5-pentyloxolan-2-one
CID 10583238
(5S)-3-methylidene-5-[3-[(2R)-4-methylidene-5-oxooxolan-2-yl]propyl]oxolan-2-one
CID 92527198
4-dodecyloxetan-2-one
CID 90110174
heptane;5-methyl-3-methylideneoxolan-2-one
CID 143320585
methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
CID 11150628
4-hexyl-6-methylidene-1,3-dioxan-2-one
CID 89424996
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
6-undecyloxane-2,3-dione
CID 90743171
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
(5S)-5-(hydroxymethyl)-3-methylideneoxolan-2-one
CID 5325916

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methylidene-5-octyloxolan-2-one?
The IUPAC name of (5S)-3-methylidene-5-octyloxolan-2-one (CID 13466845) is (5S)-3-methylidene-5-octyloxolan-2-one.
What is the SMILES notation for (5S)-3-methylidene-5-octyloxolan-2-one?
The canonical SMILES for (5S)-3-methylidene-5-octyloxolan-2-one is C=C1C[C@H](CCCCCCCC)OC1=O.
What is the InChIKey of (5S)-3-methylidene-5-octyloxolan-2-one?
The InChIKey is DHWBXQIRWNFCCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-10-11(2)13(14)15-12/h12H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-3-methylidene-5-octyloxolan-2-one?
(5S)-3-methylidene-5-octyloxolan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methylidene-5-octyloxolan-2-one is sourced from PubChem (CID 13466845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).