2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid

C19H32O2 — CID 66615371

IUPAC2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C19H32O2/c1-3-4-5-15-6-8-17(9-7-15)18-12-10-16(11-13-18)14(2)19(20)21/h15-18H,2-13H2,1H3,(H,20,21)
InChIKeyNTVYKLRBWHBXRR-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.43
Rot. Bonds6

About 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid

2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid (PubChem CID 66615371) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid
PubChem CID66615371
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C19H32O2/c1-3-4-5-15-6-8-17(9-7-15)18-12-10-16(11-13-18)14(2)19(20)21/h15-18H,2-13H2,1H3,(H,20,21)
InChIKeyNTVYKLRBWHBXRR-UHFFFAOYSA-N
XLogP5.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-butyl-4-(3-methylbut-1-en-2-yl)cyclohexane
CID 156858767
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
N-(1-bromopropan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 114310551
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid (CID 66615371) is 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid is C=C(C(=O)O)C1CCC(C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is NTVYKLRBWHBXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-15-6-8-17(9-7-15)18-12-10-16(11-13-18)14(2)19(20)21/h15-18H,2-13H2,1H3,(H,20,21).
What are the key properties of 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid?
2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid has a molecular weight of 292.46 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 66615371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).