2-ethylhept-5-enal

C9H16O — CID 159875666

IUPAC2-ethylhept-5-enal
SMILESCC=CCCC(C=O)CC
InChIInChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyNSWJCWPSNYIVIO-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds5

About 2-ethylhept-5-enal

2-ethylhept-5-enal (PubChem CID 159875666) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-ethylhept-5-enal.

Molecular Properties

Compound Name2-ethylhept-5-enal
PubChem CID159875666
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-ethylhept-5-enal
SMILESCC=CCCC(C=O)CC
InChIInChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyNSWJCWPSNYIVIO-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylundeca-5,8-dienal
CID 140806984
(5E,8E)-2-ethyltetradeca-5,8-dienal
CID 118354605
(2S)-2-ethylpentanal
CID 71368973
2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;methane
CID 139299505
2-ethylhexanal;phosphane
CID 174518467
tetrakis(pent-3-enyl)phosphanium
CID 154314281
5-chloro-2-ethylpentanal
CID 13118181
2-ethylheptadecanal
CID 18629573
methyl (4R)-4-formylhexanoate
CID 12728710
(7E)-4-methylnona-1,7-diene
CID 173060914
ethyl 4-formylhexanoate
CID 11019327

Frequently Asked Questions

What is the IUPAC name of 2-ethylhept-5-enal?
The IUPAC name of 2-ethylhept-5-enal (CID 159875666) is 2-ethylhept-5-enal.
What is the SMILES notation for 2-ethylhept-5-enal?
The canonical SMILES for 2-ethylhept-5-enal is CC=CCCC(C=O)CC.
What is the InChIKey of 2-ethylhept-5-enal?
The InChIKey is NSWJCWPSNYIVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of 2-ethylhept-5-enal?
2-ethylhept-5-enal has a molecular weight of 140.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhept-5-enal is sourced from PubChem (CID 159875666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).