(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid

C9H13ClO4 — CID 88699154

IUPAC(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid
SMILESCCOC(=O)C(C/C=C(/C)Cl)C(=O)O
InChIInChI=1S/C9H13ClO4/c1-3-14-9(13)7(8(11)12)5-4-6(2)10/h4,7H,3,5H2,1-2H3,(H,11,12)/b6-4-
InChIKeySCNFDJXFIDJESU-XQRVVYSFSA-N
MW220.65 g/mol
LogP1.78
Rot. Bonds5

About (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid

(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid (PubChem CID 88699154) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid
PubChem CID88699154
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid
SMILESCCOC(=O)C(C/C=C(/C)Cl)C(=O)O
InChIInChI=1S/C9H13ClO4/c1-3-14-9(13)7(8(11)12)5-4-6(2)10/h4,7H,3,5H2,1-2H3,(H,11,12)/b6-4-
InChIKeySCNFDJXFIDJESU-XQRVVYSFSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2E)-4-acetyloxy-3-methylpenta-2,4-dienyl]propanedioate
CID 23239548
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-acetyl-5-methyl-6-sulfonylhex-4-enoate
CID 173458136
ethyl (Z)-2-acetyl-5-bromo-5-trimethylsilylpent-4-enoate
CID 11110035
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
diethyl 2-(5-methylhex-4-enyl)propanedioate
CID 10999682
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
[(Z)-5-chloro-1-methoxy-1-oxohex-4-en-2-yl]-dimethylazanium
CID 22301072
diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate
CID 102302828
ethyl (E)-2-acetyl-7-oxooct-4-enoate
CID 12813372
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045

Frequently Asked Questions

What is the IUPAC name of (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid?
The IUPAC name of (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid (CID 88699154) is (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid.
What is the SMILES notation for (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid?
The canonical SMILES for (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid is CCOC(=O)C(C/C=C(/C)Cl)C(=O)O.
What is the InChIKey of (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid?
The InChIKey is SCNFDJXFIDJESU-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-3-14-9(13)7(8(11)12)5-4-6(2)10/h4,7H,3,5H2,1-2H3,(H,11,12)/b6-4-.
What are the key properties of (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid?
(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid has a molecular weight of 220.65 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid is sourced from PubChem (CID 88699154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).