2-cyclohexyl-3-pentylbut-2-enedioic acid

C15H24O4 — CID 123802855

IUPAC2-cyclohexyl-3-pentylbut-2-enedioic acid
SMILESCCCCCC(C(=O)O)=C(C(=O)O)C1CCCCC1
InChIInChI=1S/C15H24O4/c1-2-3-5-10-12(14(16)17)13(15(18)19)11-8-6-4-7-9-11/h11H,2-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyXDNIJIDBEOJXCC-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.61
Rot. Bonds7

About 2-cyclohexyl-3-pentylbut-2-enedioic acid

2-cyclohexyl-3-pentylbut-2-enedioic acid (PubChem CID 123802855) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-cyclohexyl-3-pentylbut-2-enedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-pentylbut-2-enedioic acid
PubChem CID123802855
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-cyclohexyl-3-pentylbut-2-enedioic acid
SMILESCCCCCC(C(=O)O)=C(C(=O)O)C1CCCCC1
InChIInChI=1S/C15H24O4/c1-2-3-5-10-12(14(16)17)13(15(18)19)11-8-6-4-7-9-11/h11H,2-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyXDNIJIDBEOJXCC-UHFFFAOYSA-N
XLogP3.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.61
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

1-cyclohexyldecan-1-one
CID 63409715
1-cycloheptylpentan-1-one
CID 65399298
2-cyclohexyl-3-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid
CID 67764331
1-cyclobutyldodecan-1-one
CID 115811550
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
tris(cyclododecanol);hexadecanoic acid
CID 175985554
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2,3,3-tri(cyclodecyl)prop-2-enoic acid
CID 19602211
(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium
CID 171762223
1-cycloheptylbutan-1-one
CID 54353743
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-pentylbut-2-enedioic acid?
The IUPAC name of 2-cyclohexyl-3-pentylbut-2-enedioic acid (CID 123802855) is 2-cyclohexyl-3-pentylbut-2-enedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-pentylbut-2-enedioic acid?
The canonical SMILES for 2-cyclohexyl-3-pentylbut-2-enedioic acid is CCCCCC(C(=O)O)=C(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-pentylbut-2-enedioic acid?
The InChIKey is XDNIJIDBEOJXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-3-5-10-12(14(16)17)13(15(18)19)11-8-6-4-7-9-11/h11H,2-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-cyclohexyl-3-pentylbut-2-enedioic acid?
2-cyclohexyl-3-pentylbut-2-enedioic acid has a molecular weight of 268.35 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-pentylbut-2-enedioic acid is sourced from PubChem (CID 123802855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).