3,4-dimethylideneoctan-2-one

C10H16O — CID 143941758

IUPAC3,4-dimethylideneoctan-2-one
SMILESC=C(CCCC)C(=C)C(C)=O
InChIInChI=1S/C10H16O/c1-5-6-7-8(2)9(3)10(4)11/h2-3,5-7H2,1,4H3
InChIKeyNUVOWESSXOOXNQ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.88
Rot. Bonds5

About 3,4-dimethylideneoctan-2-one

3,4-dimethylideneoctan-2-one (PubChem CID 143941758) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,4-dimethylideneoctan-2-one.

Molecular Properties

Compound Name3,4-dimethylideneoctan-2-one
PubChem CID143941758
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3,4-dimethylideneoctan-2-one
SMILESC=C(CCCC)C(=C)C(C)=O
InChIInChI=1S/C10H16O/c1-5-6-7-8(2)9(3)10(4)11/h2-3,5-7H2,1,4H3
InChIKeyNUVOWESSXOOXNQ-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylidenenonan-2-one
CID 3017847
2-methylidenehexanoic acid;zinc
CID 174824467
2-methylidenehexanoylazanide;terbium
CID 175783049
ethane;2-methylidenehexanoic acid
CID 162072915
N,2,3,4,5,6-hexamethylidenedecanamide
CID 139561856
zinc bis(2-methylidenehexanoate)
CID 122669315
lead(2+);bis(2-methylidenehexanoate)
CID 88789371
2-methylidene-N-sulfonylhexanamide
CID 88843016
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
ethene;hexan-2-one
CID 88765599
2-methyl-3,4-dimethylideneoctane
CID 134835282
(Z)-3-methyl-4-methylideneoct-2-ene
CID 121232770

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylideneoctan-2-one?
The IUPAC name of 3,4-dimethylideneoctan-2-one (CID 143941758) is 3,4-dimethylideneoctan-2-one.
What is the SMILES notation for 3,4-dimethylideneoctan-2-one?
The canonical SMILES for 3,4-dimethylideneoctan-2-one is C=C(CCCC)C(=C)C(C)=O.
What is the InChIKey of 3,4-dimethylideneoctan-2-one?
The InChIKey is NUVOWESSXOOXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-5-6-7-8(2)9(3)10(4)11/h2-3,5-7H2,1,4H3.
What are the key properties of 3,4-dimethylideneoctan-2-one?
3,4-dimethylideneoctan-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylideneoctan-2-one is sourced from PubChem (CID 143941758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).