2-methylpent-4-ynal

C6H8O — CID 22901278

IUPAC2-methylpent-4-ynal
SMILESC#CCC(C)C=O
InChIInChI=1S/C6H8O/c1-3-4-6(2)5-7/h1,5-6H,4H2,2H3
InChIKeyNHGFLTVYMNRKTM-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.84
Rot. Bonds2

About 2-methylpent-4-ynal

2-methylpent-4-ynal (PubChem CID 22901278) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 2-methylpent-4-ynal.

Molecular Properties

Compound Name2-methylpent-4-ynal
PubChem CID22901278
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name2-methylpent-4-ynal
SMILESC#CCC(C)C=O
InChIInChI=1S/C6H8O/c1-3-4-6(2)5-7/h1,5-6H,4H2,2H3
InChIKeyNHGFLTVYMNRKTM-UHFFFAOYSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methylhex-5-ynal
CID 58067912
2-tri(propan-2-yl)silylpent-4-ynal
CID 172550127
4-methylhept-6-ynal
CID 130035295
3-ethylsulfonyl-2-methylpropanal
CID 20592362
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
CID 24809222
2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal
CID 54470373
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxynon-8-ynal
CID 90239143
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
CID 159356826
2,4,5-trimethylhexanal
CID 21437617

Frequently Asked Questions

What is the IUPAC name of 2-methylpent-4-ynal?
The IUPAC name of 2-methylpent-4-ynal (CID 22901278) is 2-methylpent-4-ynal.
What is the SMILES notation for 2-methylpent-4-ynal?
The canonical SMILES for 2-methylpent-4-ynal is C#CCC(C)C=O.
What is the InChIKey of 2-methylpent-4-ynal?
The InChIKey is NHGFLTVYMNRKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-3-4-6(2)5-7/h1,5-6H,4H2,2H3.
What are the key properties of 2-methylpent-4-ynal?
2-methylpent-4-ynal has a molecular weight of 96.13 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-ynal is sourced from PubChem (CID 22901278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).