3-methylidene-5-pentyloxolan-2-one

C10H16O2 — CID 10583238

IUPAC3-methylidene-5-pentyloxolan-2-one
SMILESC=C1CC(CCCCC)OC1=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-9-7-8(2)10(11)12-9/h9H,2-7H2,1H3
InChIKeyQBBQLCAVRUMYJL-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds4

About 3-methylidene-5-pentyloxolan-2-one

3-methylidene-5-pentyloxolan-2-one (PubChem CID 10583238) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methylidene-5-pentyloxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-pentyloxolan-2-one
PubChem CID10583238
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methylidene-5-pentyloxolan-2-one
SMILESC=C1CC(CCCCC)OC1=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-9-7-8(2)10(11)12-9/h9H,2-7H2,1H3
InChIKeyQBBQLCAVRUMYJL-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
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'}

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Related Compounds

(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
(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
(5S)-5-(hydroxymethyl)-3-methylideneoxolan-2-one
CID 5325916
3-methylidene-5-(methylsulfanylmethyl)oxolan-2-one
CID 19378131
6-undecyloxane-2,3-dione
CID 90743171

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-pentyloxolan-2-one?
The IUPAC name of 3-methylidene-5-pentyloxolan-2-one (CID 10583238) is 3-methylidene-5-pentyloxolan-2-one.
What is the SMILES notation for 3-methylidene-5-pentyloxolan-2-one?
The canonical SMILES for 3-methylidene-5-pentyloxolan-2-one is C=C1CC(CCCCC)OC1=O.
What is the InChIKey of 3-methylidene-5-pentyloxolan-2-one?
The InChIKey is QBBQLCAVRUMYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-6-9-7-8(2)10(11)12-9/h9H,2-7H2,1H3.
What are the key properties of 3-methylidene-5-pentyloxolan-2-one?
3-methylidene-5-pentyloxolan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-pentyloxolan-2-one is sourced from PubChem (CID 10583238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).