(2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid

C16H26O4 — CID 89200910

IUPAC(2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid
SMILESC=C(C)C[C@@H](C(=O)O)C1(C(=O)OCCCC)CCCC1
InChIInChI=1S/C16H26O4/c1-4-5-10-20-15(19)16(8-6-7-9-16)13(14(17)18)11-12(2)3/h13H,2,4-11H2,1,3H3,(H,17,18)/t13-/m0/s1
InChIKeyWUPVGPWLNUTBIN-ZDUSSCGKSA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds8

About (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid

(2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid (PubChem CID 89200910) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid
PubChem CID89200910
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid
SMILESC=C(C)C[C@@H](C(=O)O)C1(C(=O)OCCCC)CCCC1
InChIInChI=1S/C16H26O4/c1-4-5-10-20-15(19)16(8-6-7-9-16)13(14(17)18)11-12(2)3/h13H,2,4-11H2,1,3H3,(H,17,18)/t13-/m0/s1
InChIKeyWUPVGPWLNUTBIN-ZDUSSCGKSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Neopentylallyl)succinic acid
CID 110696
diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
CID 929224
Diethyl 4-methylenecyclopentane-1,2-dicarboxylate
CID 556160
Ethyl 2-(1-methyl-2-methylidenecyclopentyl)propanoate
CID 129216334
diethyl (4S,5S)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate
CID 135072015
diethyl (4S,5R)-7-methylidenespiro[2.4]heptane-4,5-dicarboxylate
CID 10753303
diethyl (1R,2S)-4-methylidenecyclopentane-1,2-dicarboxylate
CID 6955206
(1S,2S)-4-Methylene-cyclopentane-1,2-dicarboxylic acid diethyl ester
CID 11862697
2-Methoxycarbonyl-4-methylidenecyclopentanecarboxylic acid
CID 14489541
(2S)-2-cyclopentyl-2-(2-methylprop-2-enyl)butanedioic acid
CID 21971708
2-(2-Carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid
CID 22214571
ethyl 7-[(1S)-2-[3-(1,1-dihydroxypropyl)-4,4-dimethyloctylidene]cyclopentyl]heptanoate
CID 53707270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid?
The IUPAC name of (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid (CID 89200910) is (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid.
What is the SMILES notation for (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid?
The canonical SMILES for (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid is C=C(C)C[C@@H](C(=O)O)C1(C(=O)OCCCC)CCCC1.
What is the InChIKey of (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid?
The InChIKey is WUPVGPWLNUTBIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-10-20-15(19)16(8-6-7-9-16)13(14(17)18)11-12(2)3/h13H,2,4-11H2,1,3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid?
(2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-butoxycarbonylcyclopentyl)-4-methylpent-4-enoic acid is sourced from PubChem (CID 89200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).