methane;4-methylpentanal

C7H16O — CID 87157049

IUPACmethane;4-methylpentanal
SMILESC.CC(C)CCC=O
InChIInChI=1S/C6H12O.CH4/c1-6(2)4-3-5-7;/h5-6H,3-4H2,1-2H3;1H4
InChIKeySABJPRABEDHOKQ-UHFFFAOYSA-N
MW116.20 g/mol
LogP2.26
Rot. Bonds3

About methane;4-methylpentanal

methane;4-methylpentanal (PubChem CID 87157049) has the molecular formula C7H16O and a molecular weight of 116.20 g/mol. Its IUPAC name is methane;4-methylpentanal.

Molecular Properties

Compound Namemethane;4-methylpentanal
PubChem CID87157049
Molecular FormulaC7H16O
Molecular Weight116.20 g/mol
Exact Mass116.12
IUPAC Namemethane;4-methylpentanal
SMILESC.CC(C)CCC=O
InChIInChI=1S/C6H12O.CH4/c1-6(2)4-3-5-7;/h5-6H,3-4H2,1-2H3;1H4
InChIKeySABJPRABEDHOKQ-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;12-methyltridecanal
CID 175307429
4,6-dimethylheptanal
CID 57105228
22-methyltricosanal
CID 86049143
12-methyltridecanal
CID 146297718
alumane;6-methylheptanal
CID 174999973
18-methylnonadecanal
CID 22123977
(4R)-4,5-dimethylhexanal
CID 54430420
(3S)-3-methylhexanedial
CID 129384452
3-[2-(3-methylbutoxy)ethoxy]propanal
CID 122463238
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
4,7-dimethyl-5-oxooctanal
CID 57274522

Frequently Asked Questions

What is the IUPAC name of methane;4-methylpentanal?
The IUPAC name of methane;4-methylpentanal (CID 87157049) is methane;4-methylpentanal.
What is the SMILES notation for methane;4-methylpentanal?
The canonical SMILES for methane;4-methylpentanal is C.CC(C)CCC=O.
What is the InChIKey of methane;4-methylpentanal?
The InChIKey is SABJPRABEDHOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.CH4/c1-6(2)4-3-5-7;/h5-6H,3-4H2,1-2H3;1H4.
What are the key properties of methane;4-methylpentanal?
methane;4-methylpentanal has a molecular weight of 116.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methylpentanal is sourced from PubChem (CID 87157049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).