(E)-7-hydroxyhept-2-enal

C7H12O2 — CID 88503133

IUPAC(E)-7-hydroxyhept-2-enal
SMILESO=C/C=C/CCCCO
InChIInChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h2,4,6,9H,1,3,5,7H2/b4-2+
InChIKeyCTTFERSMKGDHRN-DUXPYHPUSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds5

About (E)-7-hydroxyhept-2-enal

(E)-7-hydroxyhept-2-enal (PubChem CID 88503133) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-7-hydroxyhept-2-enal.

Molecular Properties

Compound Name(E)-7-hydroxyhept-2-enal
PubChem CID88503133
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-7-hydroxyhept-2-enal
SMILESO=C/C=C/CCCCO
InChIInChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h2,4,6,9H,1,3,5,7H2/b4-2+
InChIKeyCTTFERSMKGDHRN-DUXPYHPUSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,13Z,24E)-hexacosa-2,13,24-trienedial
CID 24786697
dodec-2-enedial
CID 54372755
(Z)-18-hydroxyoctadec-9-enal
CID 173172919
hexadec-8-ene-1,16-diol
CID 54395986
8,9-dihydroxynon-2-enal
CID 121360685
(E)-hept-2-enedial
CID 5283323
(5E,7E)-trideca-5,7-dien-1-ol
CID 10943429
deca-7,9-dien-1-ol
CID 54432323
(E)-non-2-enal
CID 160680674
(5Z,7Z)-dodeca-5,7-dien-1-ol
CID 5365645
heptadeca-14,16-dien-1-ol
CID 163204876
(14E)-heptadeca-14,16-dien-1-ol
CID 163204911

Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxyhept-2-enal?
The IUPAC name of (E)-7-hydroxyhept-2-enal (CID 88503133) is (E)-7-hydroxyhept-2-enal.
What is the SMILES notation for (E)-7-hydroxyhept-2-enal?
The canonical SMILES for (E)-7-hydroxyhept-2-enal is O=C/C=C/CCCCO.
What is the InChIKey of (E)-7-hydroxyhept-2-enal?
The InChIKey is CTTFERSMKGDHRN-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h2,4,6,9H,1,3,5,7H2/b4-2+.
What are the key properties of (E)-7-hydroxyhept-2-enal?
(E)-7-hydroxyhept-2-enal has a molecular weight of 128.17 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxyhept-2-enal is sourced from PubChem (CID 88503133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).