2-propoxycarbonylpent-4-enoic acid

C9H14O4 — CID 54068722

IUPAC2-propoxycarbonylpent-4-enoic acid
SMILESC=CCC(C(=O)O)C(=O)OCCC
InChIInChI=1S/C9H14O4/c1-3-5-7(8(10)11)9(12)13-6-4-2/h3,7H,1,4-6H2,2H3,(H,10,11)
InChIKeyMEWNZWSSJJCSDY-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds6

About 2-propoxycarbonylpent-4-enoic acid

2-propoxycarbonylpent-4-enoic acid (PubChem CID 54068722) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-propoxycarbonylpent-4-enoic acid.

Molecular Properties

Compound Name2-propoxycarbonylpent-4-enoic acid
PubChem CID54068722
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-propoxycarbonylpent-4-enoic acid
SMILESC=CCC(C(=O)O)C(=O)OCCC
InChIInChI=1S/C9H14O4/c1-3-5-7(8(10)11)9(12)13-6-4-2/h3,7H,1,4-6H2,2H3,(H,10,11)
InChIKeyMEWNZWSSJJCSDY-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl allylmalonate
CID 74900
Dimethyl allylmalonate
CID 574826
Allylmalonic acid
CID 75748
Diethyl 2-allyl-2-methylmalonate
CID 4383937
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Dimethyl 2-but-3-en-2-ylpropanedioate
CID 10910248
Diethyl 2-fluoro-2-prop-2-enylpropanedioate
CID 14605473
[(2R)-2-(hydroxymethyl)pent-4-enyl] acetate
CID 10909831
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate
CID 11063123
Triethyl but-3-ene-1,1,1-tricarboxylate
CID 12882150

Frequently Asked Questions

What is the IUPAC name of 2-propoxycarbonylpent-4-enoic acid?
The IUPAC name of 2-propoxycarbonylpent-4-enoic acid (CID 54068722) is 2-propoxycarbonylpent-4-enoic acid.
What is the SMILES notation for 2-propoxycarbonylpent-4-enoic acid?
The canonical SMILES for 2-propoxycarbonylpent-4-enoic acid is C=CCC(C(=O)O)C(=O)OCCC.
What is the InChIKey of 2-propoxycarbonylpent-4-enoic acid?
The InChIKey is MEWNZWSSJJCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-7(8(10)11)9(12)13-6-4-2/h3,7H,1,4-6H2,2H3,(H,10,11).
What are the key properties of 2-propoxycarbonylpent-4-enoic acid?
2-propoxycarbonylpent-4-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxycarbonylpent-4-enoic acid is sourced from PubChem (CID 54068722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).