2-(2-methylpropoxycarbonyl)pent-4-enoic acid

C10H16O4 — CID 54316822

IUPAC2-(2-methylpropoxycarbonyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C10H16O4/c1-4-5-8(9(11)12)10(13)14-6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)
InChIKeySOUOFTKGOQQXHM-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.46
Rot. Bonds6

About 2-(2-methylpropoxycarbonyl)pent-4-enoic acid

2-(2-methylpropoxycarbonyl)pent-4-enoic acid (PubChem CID 54316822) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-(2-methylpropoxycarbonyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2-methylpropoxycarbonyl)pent-4-enoic acid
PubChem CID54316822
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-(2-methylpropoxycarbonyl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C10H16O4/c1-4-5-8(9(11)12)10(13)14-6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)
InChIKeySOUOFTKGOQQXHM-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.46
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
Diethyl 2-(3-butenyl)malonate
CID 594682
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Dimethyl 2-but-3-en-2-ylpropanedioate
CID 10910248
Diethyl 2-fluoro-2-prop-2-enylpropanedioate
CID 14605473
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxycarbonyl)pent-4-enoic acid?
The IUPAC name of 2-(2-methylpropoxycarbonyl)pent-4-enoic acid (CID 54316822) is 2-(2-methylpropoxycarbonyl)pent-4-enoic acid.
What is the SMILES notation for 2-(2-methylpropoxycarbonyl)pent-4-enoic acid?
The canonical SMILES for 2-(2-methylpropoxycarbonyl)pent-4-enoic acid is C=CCC(C(=O)O)C(=O)OCC(C)C.
What is the InChIKey of 2-(2-methylpropoxycarbonyl)pent-4-enoic acid?
The InChIKey is SOUOFTKGOQQXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-8(9(11)12)10(13)14-6-7(2)3/h4,7-8H,1,5-6H2,2-3H3,(H,11,12).
What are the key properties of 2-(2-methylpropoxycarbonyl)pent-4-enoic acid?
2-(2-methylpropoxycarbonyl)pent-4-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxycarbonyl)pent-4-enoic acid is sourced from PubChem (CID 54316822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).