3-ethenyl-3-prop-2-enylheptan-2-one

C12H20O — CID 20501801

IUPAC3-ethenyl-3-prop-2-enylheptan-2-one
SMILESC=CCC(C=C)(CCCC)C(C)=O
InChIInChI=1S/C12H20O/c1-5-8-10-12(7-3,9-6-2)11(4)13/h6-7H,2-3,5,8-10H2,1,4H3
InChIKeyLEYJPQWFXAFBPC-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds7

About 3-ethenyl-3-prop-2-enylheptan-2-one

3-ethenyl-3-prop-2-enylheptan-2-one (PubChem CID 20501801) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-ethenyl-3-prop-2-enylheptan-2-one.

Molecular Properties

Compound Name3-ethenyl-3-prop-2-enylheptan-2-one
PubChem CID20501801
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-ethenyl-3-prop-2-enylheptan-2-one
SMILESC=CCC(C=C)(CCCC)C(C)=O
InChIInChI=1S/C12H20O/c1-5-8-10-12(7-3,9-6-2)11(4)13/h6-7H,2-3,5,8-10H2,1,4H3
InChIKeyLEYJPQWFXAFBPC-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 87804881
prop-2-enoyl 2-butyl-2-ethenylhexanoate
CID 174599974
ethyl 2-ethenyl-2-ethylhexanoate
CID 12647087
3-benzyl-3-ethenylhex-5-en-2-one
CID 101401737
acetic acid;ethene;hex-1-ene
CID 174309563
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
3-butyl-3-hydroxyheptan-2-one
CID 11521205
non-1-ene-4,4-diol
CID 87592774
3-butyl-5,5-dimethylocta-3,7-dien-2-one
CID 54316770
dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate
CID 23726696
2-fluoro-2-prop-2-enyloctadecanoic acid
CID 87607806
7-hydroxy-7-prop-2-enyldodecan-6-one
CID 88832433

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3-prop-2-enylheptan-2-one?
The IUPAC name of 3-ethenyl-3-prop-2-enylheptan-2-one (CID 20501801) is 3-ethenyl-3-prop-2-enylheptan-2-one.
What is the SMILES notation for 3-ethenyl-3-prop-2-enylheptan-2-one?
The canonical SMILES for 3-ethenyl-3-prop-2-enylheptan-2-one is C=CCC(C=C)(CCCC)C(C)=O.
What is the InChIKey of 3-ethenyl-3-prop-2-enylheptan-2-one?
The InChIKey is LEYJPQWFXAFBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-8-10-12(7-3,9-6-2)11(4)13/h6-7H,2-3,5,8-10H2,1,4H3.
What are the key properties of 3-ethenyl-3-prop-2-enylheptan-2-one?
3-ethenyl-3-prop-2-enylheptan-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-prop-2-enylheptan-2-one is sourced from PubChem (CID 20501801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).