(Z)-2-butyloct-2-enal

C12H22O — CID 5362697

IUPAC(Z)-2-butyloct-2-enal
SMILESCCCCC/C=C(\C=O)CCCC
InChIInChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
InChIKeyLYGMPIZYNJGJKP-BENRWUELSA-N
MW182.31 g/mol
LogP3.88
Rot. Bonds8

About (Z)-2-butyloct-2-enal

(Z)-2-butyloct-2-enal (PubChem CID 5362697) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (Z)-2-butyloct-2-enal.

Molecular Properties

Compound Name(Z)-2-butyloct-2-enal
PubChem CID5362697
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(Z)-2-butyloct-2-enal
SMILESCCCCC/C=C(\C=O)CCCC
InChIInChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
InChIKeyLYGMPIZYNJGJKP-BENRWUELSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-butyloct-2-enal?
The IUPAC name of (Z)-2-butyloct-2-enal (CID 5362697) is (Z)-2-butyloct-2-enal.
What is the SMILES notation for (Z)-2-butyloct-2-enal?
The canonical SMILES for (Z)-2-butyloct-2-enal is CCCCC/C=C(\C=O)CCCC.
What is the InChIKey of (Z)-2-butyloct-2-enal?
The InChIKey is LYGMPIZYNJGJKP-BENRWUELSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-.
What are the key properties of (Z)-2-butyloct-2-enal?
(Z)-2-butyloct-2-enal has a molecular weight of 182.31 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butyloct-2-enal is sourced from PubChem (CID 5362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).