2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid

C10H12O4 — CID 102175682

IUPAC2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid
SMILESC#CCC(CC=C)(C(=O)O)C(=O)OC
InChIInChI=1S/C10H12O4/c1-4-6-10(7-5-2,8(11)12)9(13)14-3/h1,5H,2,6-7H2,3H3,(H,11,12)
InChIKeyCZPMKMAHSZQVDV-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.83
Rot. Bonds5

About 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid

2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid (PubChem CID 102175682) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid
PubChem CID102175682
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid
SMILESC#CCC(CC=C)(C(=O)O)C(=O)OC
InChIInChI=1S/C10H12O4/c1-4-6-10(7-5-2,8(11)12)9(13)14-3/h1,5H,2,6-7H2,3H3,(H,11,12)
InChIKeyCZPMKMAHSZQVDV-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.83
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid?
The IUPAC name of 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid (CID 102175682) is 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid is C#CCC(CC=C)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid?
The InChIKey is CZPMKMAHSZQVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-6-10(7-5-2,8(11)12)9(13)14-3/h1,5H,2,6-7H2,3H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid?
2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid has a molecular weight of 196.20 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-prop-2-ynylpent-4-enoic acid is sourced from PubChem (CID 102175682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).