2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid

C10H15ClO4 — CID 173044427

IUPAC2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid
SMILESCCCC=C(Cl)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C10H15ClO4/c1-3-5-6-7(11)10(4-2,8(12)13)9(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyYZQCOOABTXOOGH-UHFFFAOYSA-N
MW234.68 g/mol
LogP2.47
Rot. Bonds6

About 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid

2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid (PubChem CID 173044427) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid
PubChem CID173044427
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid
SMILESCCCC=C(Cl)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C10H15ClO4/c1-3-5-6-7(11)10(4-2,8(12)13)9(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyYZQCOOABTXOOGH-UHFFFAOYSA-N
XLogP2.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-propanoylpropanedioic acid
CID 175438827
pent-1-ene-1,1-diol
CID 21473005
(Z)-2-aminohex-2-enamide;chloromethane
CID 126509379
(E)-2-chlorohex-2-ene
CID 19796923
(E)-3-tert-butylhept-3-en-2-one
CID 121216608
(E)-3-iodohept-3-en-2-one
CID 101368269
(E)-1,1,1-trichlorohex-2-en-2-ol
CID 88736650
methyl (Z)-2-chlorohex-2-enoate
CID 12547214
1-bromo-1-chloropent-1-ene
CID 535956
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
3-hydroxyhept-3-enoic acid
CID 173143432
3-(chloromethyl)hept-3-enoyl chloride
CID 138646632

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid?
The IUPAC name of 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid (CID 173044427) is 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid.
What is the SMILES notation for 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid?
The canonical SMILES for 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid is CCCC=C(Cl)C(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid?
The InChIKey is YZQCOOABTXOOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-3-5-6-7(11)10(4-2,8(12)13)9(14)15/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid?
2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid has a molecular weight of 234.68 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid is sourced from PubChem (CID 173044427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).