3-methylidene-1-(oxiran-2-yl)heptan-2-one

C10H16O2 — CID 91490084

IUPAC3-methylidene-1-(oxiran-2-yl)heptan-2-one
SMILESC=C(CCCC)C(=O)CC1CO1
InChIInChI=1S/C10H16O2/c1-3-4-5-8(2)10(11)6-9-7-12-9/h9H,2-7H2,1H3
InChIKeyKSTXORGVXPRSBJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds6

About 3-methylidene-1-(oxiran-2-yl)heptan-2-one

3-methylidene-1-(oxiran-2-yl)heptan-2-one (PubChem CID 91490084) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methylidene-1-(oxiran-2-yl)heptan-2-one.

Molecular Properties

Compound Name3-methylidene-1-(oxiran-2-yl)heptan-2-one
PubChem CID91490084
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methylidene-1-(oxiran-2-yl)heptan-2-one
SMILESC=C(CCCC)C(=O)CC1CO1
InChIInChI=1S/C10H16O2/c1-3-4-5-8(2)10(11)6-9-7-12-9/h9H,2-7H2,1H3
InChIKeyKSTXORGVXPRSBJ-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(oxiran-2-yl)pent-1-en-3-one
CID 89090921
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
3-Methyl-1-(oxiran-2-yl)but-3-en-2-one
CID 17880287
6-Methoxy-2-methylhept-1-en-3-one
CID 21337066
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
1-Ethenoxy-4-methylideneoctane-3,6-dione
CID 57176176
2-Methyl-8-propan-2-yloxyoct-1-en-3-one
CID 58298931
2-Methyl-10-propan-2-yloxydec-1-en-3-one
CID 58298944
3-Methyl-1-(oxolan-2-yl)but-3-en-2-one
CID 58325603
2-Methyl-6-(oxiran-2-yl)hex-1-en-3-one
CID 90261213
3-Methyl-1-(oxan-2-yl)but-3-en-2-one
CID 104249808
2-Methyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 115780995

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(oxiran-2-yl)heptan-2-one?
The IUPAC name of 3-methylidene-1-(oxiran-2-yl)heptan-2-one (CID 91490084) is 3-methylidene-1-(oxiran-2-yl)heptan-2-one.
What is the SMILES notation for 3-methylidene-1-(oxiran-2-yl)heptan-2-one?
The canonical SMILES for 3-methylidene-1-(oxiran-2-yl)heptan-2-one is C=C(CCCC)C(=O)CC1CO1.
What is the InChIKey of 3-methylidene-1-(oxiran-2-yl)heptan-2-one?
The InChIKey is KSTXORGVXPRSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-8(2)10(11)6-9-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 3-methylidene-1-(oxiran-2-yl)heptan-2-one?
3-methylidene-1-(oxiran-2-yl)heptan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(oxiran-2-yl)heptan-2-one is sourced from PubChem (CID 91490084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).