4-but-3-enoylheptanedial

C11H16O3 — CID 173325048

IUPAC4-but-3-enoylheptanedial
SMILESC=CCC(=O)C(CCC=O)CCC=O
InChIInChI=1S/C11H16O3/c1-2-5-11(14)10(6-3-8-12)7-4-9-13/h2,8-10H,1,3-7H2
InChIKeyRTBBQACVVXFOEM-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds9

About 4-but-3-enoylheptanedial

4-but-3-enoylheptanedial (PubChem CID 173325048) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-but-3-enoylheptanedial.

Molecular Properties

Compound Name4-but-3-enoylheptanedial
PubChem CID173325048
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-but-3-enoylheptanedial
SMILESC=CCC(=O)C(CCC=O)CCC=O
InChIInChI=1S/C11H16O3/c1-2-5-11(14)10(6-3-8-12)7-4-9-13/h2,8-10H,1,3-7H2
InChIKeyRTBBQACVVXFOEM-UHFFFAOYSA-N
XLogP1.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(3-oxopropyl)pent-4-enamide
CID 142360160
1-methoxy-2-methylhex-5-en-3-one
CID 44719359
2-but-3-enoylhexadecanoic acid
CID 175195311
2-ethyl-N-methyl-5-oxopentanamide
CID 145371597
methyl 2-ethyl-5-oxopentanoate
CID 10997312
pent-4-enal
CID 16418
2-(methoxymethyl)hex-5-enoic acid
CID 146545630
4,7-dimethyl-5-oxooctanal
CID 57274522
5-amino-7-methoxyhept-1-en-4-one
CID 116567168
2-chloro-5-oxopentanoic acid
CID 54235519
2-(2-formamidoethyl)-N-methyl-N-(2-oxoethyl)hex-5-enamide
CID 165402108
5-(trifluoromethyl)octa-1,7-dien-4-one
CID 10921356

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoylheptanedial?
The IUPAC name of 4-but-3-enoylheptanedial (CID 173325048) is 4-but-3-enoylheptanedial.
What is the SMILES notation for 4-but-3-enoylheptanedial?
The canonical SMILES for 4-but-3-enoylheptanedial is C=CCC(=O)C(CCC=O)CCC=O.
What is the InChIKey of 4-but-3-enoylheptanedial?
The InChIKey is RTBBQACVVXFOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-5-11(14)10(6-3-8-12)7-4-9-13/h2,8-10H,1,3-7H2.
What are the key properties of 4-but-3-enoylheptanedial?
4-but-3-enoylheptanedial has a molecular weight of 196.25 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoylheptanedial is sourced from PubChem (CID 173325048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).