(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid

C8H9ClO2 — CID 129167167

IUPAC(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid
SMILESC=C/C(Cl)=C\C(=C)CC(=O)O
InChIInChI=1S/C8H9ClO2/c1-3-7(9)4-6(2)5-8(10)11/h3-4H,1-2,5H2,(H,10,11)/b7-4+
InChIKeyYVFSWOIKFNKXMN-QPJJXVBHSA-N
MW172.61 g/mol
LogP2.33
Rot. Bonds4

About (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid

(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid (PubChem CID 129167167) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid
PubChem CID129167167
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid
SMILESC=C/C(Cl)=C\C(=C)CC(=O)O
InChIInChI=1S/C8H9ClO2/c1-3-7(9)4-6(2)5-8(10)11/h3-4H,1-2,5H2,(H,10,11)/b7-4+
InChIKeyYVFSWOIKFNKXMN-QPJJXVBHSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.33
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

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CID 142616896
(3E)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
buta-1,3-diene;3-chlorobut-3-enoic acid
CID 174836783
(4E)-5-chlorohepta-4,6-dienoic acid
CID 89336110
(3E,7E)-3,8-dichloro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145158883
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
N'-tert-butylsulfinyl-N-[(3E)-4-chloro-2-methylidenehexa-3,5-dienyl]acetohydrazide
CID 170016760
buta-1,3-diene;propanedioic acid
CID 122461573
(3E)-4-chloro-2-iodohexa-1,3,5-triene
CID 167082168
3-methylidene-5-silylpent-4-enoic acid
CID 175145880
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
carbonochloridic acid;prop-2-enoic acid
CID 159375670

Frequently Asked Questions

What is the IUPAC name of (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid?
The IUPAC name of (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid (CID 129167167) is (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid.
What is the SMILES notation for (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid?
The canonical SMILES for (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid is C=C/C(Cl)=C\C(=C)CC(=O)O.
What is the InChIKey of (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid?
The InChIKey is YVFSWOIKFNKXMN-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-3-7(9)4-6(2)5-8(10)11/h3-4H,1-2,5H2,(H,10,11)/b7-4+.
What are the key properties of (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid?
(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid has a molecular weight of 172.61 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 129167167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).