3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid

C20H34O4 — CID 70926464

IUPAC3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
SMILESCCC=C(C(=O)O)C(CCCC)(C(=O)OCCCC)C1CCCC1
InChIInChI=1S/C20H34O4/c1-4-7-14-20(16-12-9-10-13-16,17(11-6-3)18(21)22)19(23)24-15-8-5-2/h11,16H,4-10,12-15H2,1-3H3,(H,21,22)
InChIKeyGGJMRZSTNQKJHE-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.12
Rot. Bonds11

About 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid

3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid (PubChem CID 70926464) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
PubChem CID70926464
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
SMILESCCC=C(C(=O)O)C(CCCC)(C(=O)OCCCC)C1CCCC1
InChIInChI=1S/C20H34O4/c1-4-7-14-20(16-12-9-10-13-16,17(11-6-3)18(21)22)19(23)24-15-8-5-2/h11,16H,4-10,12-15H2,1-3H3,(H,21,22)
InChIKeyGGJMRZSTNQKJHE-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid
CID 70925921
3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid
CID 173483073
2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid
CID 70869487
3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid
CID 70926011
3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid
CID 70926069
2-(2-cyclopentyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869599
dipentyl 2-butyl-2-cyclopentylbutanedioate
CID 150556200
2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869575
butyl 2-cyclopentyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297171
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2-methyl-2-pyrrolidin-3-ylpropanoate
CID 11564749
2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid
CID 137373680

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid?
The IUPAC name of 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid (CID 70926464) is 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid?
The canonical SMILES for 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid is CCC=C(C(=O)O)C(CCCC)(C(=O)OCCCC)C1CCCC1.
What is the InChIKey of 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid?
The InChIKey is GGJMRZSTNQKJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-7-14-20(16-12-9-10-13-16,17(11-6-3)18(21)22)19(23)24-15-8-5-2/h11,16H,4-10,12-15H2,1-3H3,(H,21,22).
What are the key properties of 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid?
3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid has a molecular weight of 338.49 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid is sourced from PubChem (CID 70926464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).