2-methylpropane;prop-2-enal

C7H14O — CID 174892552

IUPAC2-methylpropane;prop-2-enal
SMILESC=CC=O.CC(C)C
InChIInChI=1S/C4H10.C3H4O/c1-4(2)3;1-2-3-4/h4H,1-3H3;2-3H,1H2
InChIKeyLZZGZXNPGZWRIO-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.03
Rot. Bonds1

About 2-methylpropane;prop-2-enal

2-methylpropane;prop-2-enal (PubChem CID 174892552) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 2-methylpropane;prop-2-enal.

Molecular Properties

Compound Name2-methylpropane;prop-2-enal
PubChem CID174892552
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name2-methylpropane;prop-2-enal
SMILESC=CC=O.CC(C)C
InChIInChI=1S/C4H10.C3H4O/c1-4(2)3;1-2-3-4/h4H,1-3H3;2-3H,1H2
InChIKeyLZZGZXNPGZWRIO-UHFFFAOYSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nickel;prop-2-enal
CID 57465256
prop-2-enal;hydrochloride
CID 140682111
bis(prop-2-enal);hydrate
CID 18686470
buta-1,3-diene;2-methylpropane
CID 161376198
methane;prop-2-enal
CID 173485967
ethene;prop-2-enal
CID 159863612
alumane;prop-2-enal
CID 174642654
dimethyltin;prop-2-enal
CID 174610223
methanol;prop-2-enal;hydrate
CID 88804900
acetaldehyde;formaldehyde;2-methylpropane
CID 157456500
formaldehyde;2-methylpropane
CID 157396277
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;prop-2-enal?
The IUPAC name of 2-methylpropane;prop-2-enal (CID 174892552) is 2-methylpropane;prop-2-enal.
What is the SMILES notation for 2-methylpropane;prop-2-enal?
The canonical SMILES for 2-methylpropane;prop-2-enal is C=CC=O.CC(C)C.
What is the InChIKey of 2-methylpropane;prop-2-enal?
The InChIKey is LZZGZXNPGZWRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H4O/c1-4(2)3;1-2-3-4/h4H,1-3H3;2-3H,1H2.
What are the key properties of 2-methylpropane;prop-2-enal?
2-methylpropane;prop-2-enal has a molecular weight of 114.19 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;prop-2-enal is sourced from PubChem (CID 174892552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).