4-butoxy-2-methylidenebutanal

C9H16O2 — CID 21433002

IUPAC4-butoxy-2-methylidenebutanal
SMILESC=C(C=O)CCOCCCC
InChIInChI=1S/C9H16O2/c1-3-4-6-11-7-5-9(2)8-10/h8H,2-7H2,1H3
InChIKeyKKMHGZATXQDKRA-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds7

About 4-butoxy-2-methylidenebutanal

4-butoxy-2-methylidenebutanal (PubChem CID 21433002) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-butoxy-2-methylidenebutanal.

Molecular Properties

Compound Name4-butoxy-2-methylidenebutanal
PubChem CID21433002
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-butoxy-2-methylidenebutanal
SMILESC=C(C=O)CCOCCCC
InChIInChI=1S/C9H16O2/c1-3-4-6-11-7-5-9(2)8-10/h8H,2-7H2,1H3
InChIKeyKKMHGZATXQDKRA-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
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 4-butoxy-2-methylidenebutanal?
The IUPAC name of 4-butoxy-2-methylidenebutanal (CID 21433002) is 4-butoxy-2-methylidenebutanal.
What is the SMILES notation for 4-butoxy-2-methylidenebutanal?
The canonical SMILES for 4-butoxy-2-methylidenebutanal is C=C(C=O)CCOCCCC.
What is the InChIKey of 4-butoxy-2-methylidenebutanal?
The InChIKey is KKMHGZATXQDKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-6-11-7-5-9(2)8-10/h8H,2-7H2,1H3.
What are the key properties of 4-butoxy-2-methylidenebutanal?
4-butoxy-2-methylidenebutanal has a molecular weight of 156.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-methylidenebutanal is sourced from PubChem (CID 21433002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).