2-methylprop-1-ene;pentan-3-one

C9H18O — CID 174897916

IUPAC2-methylprop-1-ene;pentan-3-one
SMILESC=C(C)C.CCC(=O)CC
InChIInChI=1S/C5H10O.C4H8/c1-3-5(6)4-2;1-4(2)3/h3-4H2,1-2H3;1H2,2-3H3
InChIKeyDGXXHFNMBWLXIE-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.96
Rot. Bonds2

About 2-methylprop-1-ene;pentan-3-one

2-methylprop-1-ene;pentan-3-one (PubChem CID 174897916) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2-methylprop-1-ene;pentan-3-one.

Molecular Properties

Compound Name2-methylprop-1-ene;pentan-3-one
PubChem CID174897916
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2-methylprop-1-ene;pentan-3-one
SMILESC=C(C)C.CCC(=O)CC
InChIInChI=1S/C5H10O.C4H8/c1-3-5(6)4-2;1-4(2)3/h3-4H2,1-2H3;1H2,2-3H3
InChIKeyDGXXHFNMBWLXIE-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.96
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

pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
ethane-1,2-diol;pentan-3-one
CID 87374843
benzene;pentan-3-one
CID 67378865
bis(2-methylprop-1-ene);propane
CID 159493997
1,2-dimethoxyethane;pentan-3-one
CID 87877054
acetic acid;2-methylprop-1-ene
CID 139328555
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
propanoic acid;prop-1-en-2-olate
CID 172732515
2-chloropent-1-en-3-one
CID 12710524
hexane-2,4-dione;platinum
CID 161447923
butan-2-one;2-methylprop-2-enoic acid
CID 18674562

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;pentan-3-one?
The IUPAC name of 2-methylprop-1-ene;pentan-3-one (CID 174897916) is 2-methylprop-1-ene;pentan-3-one.
What is the SMILES notation for 2-methylprop-1-ene;pentan-3-one?
The canonical SMILES for 2-methylprop-1-ene;pentan-3-one is C=C(C)C.CCC(=O)CC.
What is the InChIKey of 2-methylprop-1-ene;pentan-3-one?
The InChIKey is DGXXHFNMBWLXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H8/c1-3-5(6)4-2;1-4(2)3/h3-4H2,1-2H3;1H2,2-3H3.
What are the key properties of 2-methylprop-1-ene;pentan-3-one?
2-methylprop-1-ene;pentan-3-one has a molecular weight of 142.24 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;pentan-3-one is sourced from PubChem (CID 174897916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).