2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid

C19H32O4 — CID 70925921

IUPAC2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid
SMILESCCCCC=C(C(=O)O)C(CCCC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C19H32O4/c1-3-5-8-13-16(17(20)21)19(18(22)23,14-6-4-2)15-11-9-7-10-12-15/h13,15H,3-12,14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIRIPDGJNXVLHDQ-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.03
Rot. Bonds10

About 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid

2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid (PubChem CID 70925921) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid.

Molecular Properties

Compound Name2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid
PubChem CID70925921
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid
SMILESCCCCC=C(C(=O)O)C(CCCC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C19H32O4/c1-3-5-8-13-16(17(20)21)19(18(22)23,14-6-4-2)15-11-9-7-10-12-15/h13,15H,3-12,14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIRIPDGJNXVLHDQ-UHFFFAOYSA-N
XLogP5.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid
CID 70869487
2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid
CID 70869340
3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
CID 70926464
magnesium;2-cyclohexyl-2-ethylpropanedioic acid;hydride
CID 174968712
2-cyclopentyl-2-dimethylsilylhexanoic acid
CID 151529268
2-cyclopentyl-2-methyldecanoic acid
CID 175087816
2,3-dibutyl-2-cyclohexyl-3-ethylbutanedioic acid
CID 70926166
2-cyclohexyl-2-hexylhexanedioic acid
CID 66598737
(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid
CID 56992444
2-cyclohexyl-2-hydroxyhexanal
CID 174819252
2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869575
2-cyclohexyl-2-methoxycarbothioylbutanoic acid
CID 174349649

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid?
The IUPAC name of 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid (CID 70925921) is 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid.
What is the SMILES notation for 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid?
The canonical SMILES for 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid is CCCCC=C(C(=O)O)C(CCCC)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid?
The InChIKey is IRIPDGJNXVLHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-5-8-13-16(17(20)21)19(18(22)23,14-6-4-2)15-11-9-7-10-12-15/h13,15H,3-12,14H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid?
2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid has a molecular weight of 324.46 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid is sourced from PubChem (CID 70925921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).