5-chloro-2-methylhexa-2,5-dienoic acid

C7H9ClO2 — CID 91398542

IUPAC5-chloro-2-methylhexa-2,5-dienoic acid
SMILESC=C(Cl)CC=C(C)C(=O)O
InChIInChI=1S/C7H9ClO2/c1-5(7(9)10)3-4-6(2)8/h3H,2,4H2,1H3,(H,9,10)
InChIKeyVHZUULVSAOEOBG-UHFFFAOYSA-N
MW160.60 g/mol
LogP2.16
Rot. Bonds3

About 5-chloro-2-methylhexa-2,5-dienoic acid

5-chloro-2-methylhexa-2,5-dienoic acid (PubChem CID 91398542) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is 5-chloro-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name5-chloro-2-methylhexa-2,5-dienoic acid
PubChem CID91398542
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name5-chloro-2-methylhexa-2,5-dienoic acid
SMILESC=C(Cl)CC=C(C)C(=O)O
InChIInChI=1S/C7H9ClO2/c1-5(7(9)10)3-4-6(2)8/h3H,2,4H2,1H3,(H,9,10)
InChIKeyVHZUULVSAOEOBG-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 158703292
CID 158703292
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CID 57003998
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CID 57299437
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 88632469
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenebutanoic acid
CID 173207382
5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
CID 161495453
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 5-chloro-2-methylhexa-2,5-dienoic acid (CID 91398542) is 5-chloro-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 5-chloro-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 5-chloro-2-methylhexa-2,5-dienoic acid is C=C(Cl)CC=C(C)C(=O)O.
What is the InChIKey of 5-chloro-2-methylhexa-2,5-dienoic acid?
The InChIKey is VHZUULVSAOEOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-5(7(9)10)3-4-6(2)8/h3H,2,4H2,1H3,(H,9,10).
What are the key properties of 5-chloro-2-methylhexa-2,5-dienoic acid?
5-chloro-2-methylhexa-2,5-dienoic acid has a molecular weight of 160.60 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 91398542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).