(4E)-5-chlorohepta-4,6-dienoic acid

C7H9ClO2 — CID 89336110

IUPAC(4E)-5-chlorohepta-4,6-dienoic acid
SMILESC=C/C(Cl)=C\CCC(=O)O
InChIInChI=1S/C7H9ClO2/c1-2-6(8)4-3-5-7(9)10/h2,4H,1,3,5H2,(H,9,10)/b6-4+
InChIKeyLXRSNRSWTBZZAN-GQCTYLIASA-N
MW160.60 g/mol
LogP2.16
Rot. Bonds4

About (4E)-5-chlorohepta-4,6-dienoic acid

(4E)-5-chlorohepta-4,6-dienoic acid (PubChem CID 89336110) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is (4E)-5-chlorohepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4E)-5-chlorohepta-4,6-dienoic acid
PubChem CID89336110
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name(4E)-5-chlorohepta-4,6-dienoic acid
SMILESC=C/C(Cl)=C\CCC(=O)O
InChIInChI=1S/C7H9ClO2/c1-2-6(8)4-3-5-7(9)10/h2,4H,1,3,5H2,(H,9,10)/b6-4+
InChIKeyLXRSNRSWTBZZAN-GQCTYLIASA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethenylhex-2-enedioic acid
CID 150605900
(3E)-3-chlorohepta-1,3-diene
CID 88589148
(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid
CID 129167167
5-ethenoxycarbonylhepta-4,6-dienoic acid
CID 135381631
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
(E)-5-methylhept-4-enoic acid
CID 83694352
decanedioic acid;prop-2-enoic acid
CID 87433899
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
(6E)-7-methylnona-6,8-dienoic acid
CID 14813173
carbonochloridic acid;prop-2-enoic acid
CID 159375670
(E)-2-chloro-6-oxohept-2-enal
CID 90474693
buta-1,3-diene;hex-2-enedioic acid
CID 88804765

Frequently Asked Questions

What is the IUPAC name of (4E)-5-chlorohepta-4,6-dienoic acid?
The IUPAC name of (4E)-5-chlorohepta-4,6-dienoic acid (CID 89336110) is (4E)-5-chlorohepta-4,6-dienoic acid.
What is the SMILES notation for (4E)-5-chlorohepta-4,6-dienoic acid?
The canonical SMILES for (4E)-5-chlorohepta-4,6-dienoic acid is C=C/C(Cl)=C\CCC(=O)O.
What is the InChIKey of (4E)-5-chlorohepta-4,6-dienoic acid?
The InChIKey is LXRSNRSWTBZZAN-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9ClO2/c1-2-6(8)4-3-5-7(9)10/h2,4H,1,3,5H2,(H,9,10)/b6-4+.
What are the key properties of (4E)-5-chlorohepta-4,6-dienoic acid?
(4E)-5-chlorohepta-4,6-dienoic acid has a molecular weight of 160.60 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-chlorohepta-4,6-dienoic acid is sourced from PubChem (CID 89336110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).