5-methylhex-5-enal

C7H12O — CID 12731635

IUPAC5-methylhex-5-enal
SMILESC=C(C)CCCC=O
InChIInChI=1S/C7H12O/c1-7(2)5-3-4-6-8/h6H,1,3-5H2,2H3
InChIKeySAOSSYJSFYJLSR-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds4

About 5-methylhex-5-enal

5-methylhex-5-enal (PubChem CID 12731635) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 5-methylhex-5-enal.

Molecular Properties

Compound Name5-methylhex-5-enal
PubChem CID12731635
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name5-methylhex-5-enal
SMILESC=C(C)CCCC=O
InChIInChI=1S/C7H12O/c1-7(2)5-3-4-6-8/h6H,1,3-5H2,2H3
InChIKeySAOSSYJSFYJLSR-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methylenehexanal
CID 70612
6-Heptenal
CID 5283320
Heptanal, 2-methylene-
CID 77776
2-Methylenepentanal
CID 70609
4-Methylpent-4-enal
CID 10197635
InChI=1/C9H12O/c1-4-5-8(2)9(3)6-7-10/h4,7H,1-3,5-6H
CID 5323602
InChI=1/C8H10O2/c1-7(3-5-9)8(2)4-6-10/h5-6H,1-4H
CID 5323603
4-Pentenal, 2,4-dimethyl-, (2S)-
CID 11788277
2,5-Dimethylhex-5-enal
CID 13791913
3,5-Dimethylhex-5-enal
CID 13947414
4-Methyl-5-oxopent-4-enal
CID 54190842
4-Methylidenehexanal
CID 66039738

Frequently Asked Questions

What is the IUPAC name of 5-methylhex-5-enal?
The IUPAC name of 5-methylhex-5-enal (CID 12731635) is 5-methylhex-5-enal.
What is the SMILES notation for 5-methylhex-5-enal?
The canonical SMILES for 5-methylhex-5-enal is C=C(C)CCCC=O.
What is the InChIKey of 5-methylhex-5-enal?
The InChIKey is SAOSSYJSFYJLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-7(2)5-3-4-6-8/h6H,1,3-5H2,2H3.
What are the key properties of 5-methylhex-5-enal?
5-methylhex-5-enal has a molecular weight of 112.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-5-enal is sourced from PubChem (CID 12731635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).