(E)-hex-2-enal

C12H20O2 — CID 158800846

IUPAC(E)-hex-2-enal
SMILESCCC/C=C/C=O.CCC/C=C/C=O
InChIInChI=1S/2C6H10O/c2*1-2-3-4-5-6-7/h2*4-6H,2-3H2,1H3/b2*5-4+
InChIKeyITLSMVWXXNJUQO-FLYFVYFHSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds6

About (E)-hex-2-enal

(E)-hex-2-enal (PubChem CID 158800846) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-hex-2-enal.

Molecular Properties

Compound Name(E)-hex-2-enal
PubChem CID158800846
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-hex-2-enal
SMILESCCC/C=C/C=O.CCC/C=C/C=O
InChIInChI=1S/2C6H10O/c2*1-2-3-4-5-6-7/h2*4-6H,2-3H2,1H3/b2*5-4+
InChIKeyITLSMVWXXNJUQO-FLYFVYFHSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-octa-2,4-dienal
CID 175603405
dodec-2-enal;(E)-hex-2-enal
CID 159709120
(E)-non-2-enal
CID 160680674
(E)-non-2-enal
CID 5283335
(E)-dec-2-enal
CID 5283345
(2E)-nona-2,6-dienal
CID 6992048
deca-2,6-dien-4-ynal
CID 162929085
pentadeca-2,7-dienal
CID 140791013
(E)-pent-2-enal
CID 5364752
(E)-5-chloropent-2-enal
CID 15636911
(2E,10Z)-trideca-2,10-dienal
CID 129221038
(2Z)-deca-2,4-dienal
CID 87792972

Frequently Asked Questions

What is the IUPAC name of (E)-hex-2-enal?
The IUPAC name of (E)-hex-2-enal (CID 158800846) is (E)-hex-2-enal.
What is the SMILES notation for (E)-hex-2-enal?
The canonical SMILES for (E)-hex-2-enal is CCC/C=C/C=O.CCC/C=C/C=O.
What is the InChIKey of (E)-hex-2-enal?
The InChIKey is ITLSMVWXXNJUQO-FLYFVYFHSA-N. The full InChI is InChI=1S/2C6H10O/c2*1-2-3-4-5-6-7/h2*4-6H,2-3H2,1H3/b2*5-4+.
What are the key properties of (E)-hex-2-enal?
(E)-hex-2-enal has a molecular weight of 196.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hex-2-enal is sourced from PubChem (CID 158800846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).