2-ethenyl-2-hydroxyheptanal

C9H16O2 — CID 87477425

IUPAC2-ethenyl-2-hydroxyheptanal
SMILESC=CC(O)(C=O)CCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-9(11,4-2)8-10/h4,8,11H,2-3,5-7H2,1H3
InChIKeyXCXDZKYZHNIIDR-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds6

About 2-ethenyl-2-hydroxyheptanal

2-ethenyl-2-hydroxyheptanal (PubChem CID 87477425) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-ethenyl-2-hydroxyheptanal.

Molecular Properties

Compound Name2-ethenyl-2-hydroxyheptanal
PubChem CID87477425
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-ethenyl-2-hydroxyheptanal
SMILESC=CC(O)(C=O)CCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-7-9(11,4-2)8-10/h4,8,11H,2-3,5-7H2,1H3
InChIKeyXCXDZKYZHNIIDR-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-hydroxyheptanal?
The IUPAC name of 2-ethenyl-2-hydroxyheptanal (CID 87477425) is 2-ethenyl-2-hydroxyheptanal.
What is the SMILES notation for 2-ethenyl-2-hydroxyheptanal?
The canonical SMILES for 2-ethenyl-2-hydroxyheptanal is C=CC(O)(C=O)CCCCC.
What is the InChIKey of 2-ethenyl-2-hydroxyheptanal?
The InChIKey is XCXDZKYZHNIIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-7-9(11,4-2)8-10/h4,8,11H,2-3,5-7H2,1H3.
What are the key properties of 2-ethenyl-2-hydroxyheptanal?
2-ethenyl-2-hydroxyheptanal has a molecular weight of 156.22 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-hydroxyheptanal is sourced from PubChem (CID 87477425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).