(E)-2-chloro-6-oxohept-2-enal

C7H9ClO2 — CID 90474693

IUPAC(E)-2-chloro-6-oxohept-2-enal
SMILESCC(=O)CC/C=C(/Cl)C=O
InChIInChI=1S/C7H9ClO2/c1-6(10)3-2-4-7(8)5-9/h4-5H,2-3H2,1H3/b7-4+
InChIKeyAGVVQXSPYHAPEH-QPJJXVBHSA-N
MW160.60 g/mol
LogP1.68
Rot. Bonds4

About (E)-2-chloro-6-oxohept-2-enal

(E)-2-chloro-6-oxohept-2-enal (PubChem CID 90474693) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is (E)-2-chloro-6-oxohept-2-enal.

Molecular Properties

Compound Name(E)-2-chloro-6-oxohept-2-enal
PubChem CID90474693
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name(E)-2-chloro-6-oxohept-2-enal
SMILESCC(=O)CC/C=C(/Cl)C=O
InChIInChI=1S/C7H9ClO2/c1-6(10)3-2-4-7(8)5-9/h4-5H,2-3H2,1H3/b7-4+
InChIKeyAGVVQXSPYHAPEH-QPJJXVBHSA-N
XLogP1.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.68
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

(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115
4,8-dimethyl-12-oxotrideca-4,8-dienal
CID 71381085
3-methyl-7-oxooct-3-enal
CID 91303199
2-methyl-6-oxohept-2-enoic acid
CID 85419897
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
CID 173363850
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(Z)-6-bromo-7-hydroxyhept-5-en-2-one
CID 101333054
(5E,9Z)-6,10,14-trimethylheptadeca-5,9,13-trien-2-one
CID 162428625
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
2,5-dioxohexanal
CID 118437747
6-oxohept-2-enal
CID 57259374
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-6-oxohept-2-enal?
The IUPAC name of (E)-2-chloro-6-oxohept-2-enal (CID 90474693) is (E)-2-chloro-6-oxohept-2-enal.
What is the SMILES notation for (E)-2-chloro-6-oxohept-2-enal?
The canonical SMILES for (E)-2-chloro-6-oxohept-2-enal is CC(=O)CC/C=C(/Cl)C=O.
What is the InChIKey of (E)-2-chloro-6-oxohept-2-enal?
The InChIKey is AGVVQXSPYHAPEH-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-6(10)3-2-4-7(8)5-9/h4-5H,2-3H2,1H3/b7-4+.
What are the key properties of (E)-2-chloro-6-oxohept-2-enal?
(E)-2-chloro-6-oxohept-2-enal has a molecular weight of 160.60 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-6-oxohept-2-enal is sourced from PubChem (CID 90474693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).