heptane;2-methylpent-1-en-3-one

C13H26O — CID 142189704

IUPACheptane;2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC.CCCCCCC
InChIInChI=1S/C7H16.C6H10O/c1-3-5-7-6-4-2;1-4-6(7)5(2)3/h3-7H2,1-2H3;2,4H2,1,3H3
InChIKeyARACJUYJEAWILA-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.52
Rot. Bonds6

About heptane;2-methylpent-1-en-3-one

heptane;2-methylpent-1-en-3-one (PubChem CID 142189704) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is heptane;2-methylpent-1-en-3-one.

Molecular Properties

Compound Nameheptane;2-methylpent-1-en-3-one
PubChem CID142189704
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Nameheptane;2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC.CCCCCCC
InChIInChI=1S/C7H16.C6H10O/c1-3-5-7-6-4-2;1-4-6(7)5(2)3/h3-7H2,1-2H3;2,4H2,1,3H3
InChIKeyARACJUYJEAWILA-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-methylhentriacont-1-en-3-one
CID 153436335
2-methyltridec-1-en-3-one
CID 91110358
2-methylnonadec-1-en-3-one
CID 150628128
ethane;2-methyldodec-1-en-3-one
CID 143443601
2-methyloct-1-en-3-one
CID 12585814
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
2-methylprop-2-enoic acid;octacosane
CID 158715869
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
copper;dodecanoate;2-methylprop-2-enoate
CID 130339555
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
magnesium;bis(2-methylprop-2-enoic acid);bis(octadecanoate)
CID 173046343
11-methylidenetricosan-12-one
CID 146586592

Frequently Asked Questions

What is the IUPAC name of heptane;2-methylpent-1-en-3-one?
The IUPAC name of heptane;2-methylpent-1-en-3-one (CID 142189704) is heptane;2-methylpent-1-en-3-one.
What is the SMILES notation for heptane;2-methylpent-1-en-3-one?
The canonical SMILES for heptane;2-methylpent-1-en-3-one is C=C(C)C(=O)CC.CCCCCCC.
What is the InChIKey of heptane;2-methylpent-1-en-3-one?
The InChIKey is ARACJUYJEAWILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H10O/c1-3-5-7-6-4-2;1-4-6(7)5(2)3/h3-7H2,1-2H3;2,4H2,1,3H3.
What are the key properties of heptane;2-methylpent-1-en-3-one?
heptane;2-methylpent-1-en-3-one has a molecular weight of 198.35 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;2-methylpent-1-en-3-one is sourced from PubChem (CID 142189704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).