2-butylideneoctanedial

C12H20O2 — CID 91392878

IUPAC2-butylideneoctanedial
SMILESCCCC=C(C=O)CCCCCC=O
InChIInChI=1S/C12H20O2/c1-2-3-8-12(11-14)9-6-4-5-7-10-13/h8,10-11H,2-7,9H2,1H3
InChIKeyYVUMATYRXZXDMX-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.06
Rot. Bonds9

About 2-butylideneoctanedial

2-butylideneoctanedial (PubChem CID 91392878) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-butylideneoctanedial.

Molecular Properties

Compound Name2-butylideneoctanedial
PubChem CID91392878
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-butylideneoctanedial
SMILESCCCC=C(C=O)CCCCCC=O
InChIInChI=1S/C12H20O2/c1-2-3-8-12(11-14)9-6-4-5-7-10-13/h8,10-11H,2-7,9H2,1H3
InChIKeyYVUMATYRXZXDMX-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylideneoctanedial?
The IUPAC name of 2-butylideneoctanedial (CID 91392878) is 2-butylideneoctanedial.
What is the SMILES notation for 2-butylideneoctanedial?
The canonical SMILES for 2-butylideneoctanedial is CCCC=C(C=O)CCCCCC=O.
What is the InChIKey of 2-butylideneoctanedial?
The InChIKey is YVUMATYRXZXDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-8-12(11-14)9-6-4-5-7-10-13/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 2-butylideneoctanedial?
2-butylideneoctanedial has a molecular weight of 196.29 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylideneoctanedial is sourced from PubChem (CID 91392878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).