2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid

C18H28O4 — CID 137373680

IUPAC2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid
SMILESCCCCOC(=O)C(C(=O)O)=C(C1CCCC1)C1CCCC1
InChIInChI=1S/C18H28O4/c1-2-3-12-22-18(21)16(17(19)20)15(13-8-4-5-9-13)14-10-6-7-11-14/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyBJQACMUZMACSDY-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.09
Rot. Bonds7

About 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid

2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid (PubChem CID 137373680) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid
PubChem CID137373680
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid
SMILESCCCCOC(=O)C(C(=O)O)=C(C1CCCC1)C1CCCC1
InChIInChI=1S/C18H28O4/c1-2-3-12-22-18(21)16(17(19)20)15(13-8-4-5-9-13)14-10-6-7-11-14/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyBJQACMUZMACSDY-UHFFFAOYSA-N
XLogP4.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

nonyl cyclopentanecarboxylate
CID 575427
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
dibutyl 2-(cyclopentylmethylidene)propanedioate
CID 90311475
acetic acid;dibutyl oxalate
CID 175057200
butyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)prop-2-enoate
CID 175495478
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
2-O-cyclobutyl 1-O-tridecyl oxalate
CID 6420623
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid?
The IUPAC name of 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid (CID 137373680) is 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid.
What is the SMILES notation for 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid?
The canonical SMILES for 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid is CCCCOC(=O)C(C(=O)O)=C(C1CCCC1)C1CCCC1.
What is the InChIKey of 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid?
The InChIKey is BJQACMUZMACSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-12-22-18(21)16(17(19)20)15(13-8-4-5-9-13)14-10-6-7-11-14/h13-14H,2-12H2,1H3,(H,19,20).
What are the key properties of 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid?
2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid has a molecular weight of 308.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid is sourced from PubChem (CID 137373680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).