2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid

C14H24O2 — CID 81020893

IUPAC2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid
SMILESC=CCCC1CC(CCC)CCC1C(=O)O
InChIInChI=1S/C14H24O2/c1-3-5-7-12-10-11(6-4-2)8-9-13(12)14(15)16/h3,11-13H,1,4-10H2,2H3,(H,15,16)
InChIKeyYNBYFGZPGKNIJU-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.87
Rot. Bonds6

About 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid

2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid (PubChem CID 81020893) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid
PubChem CID81020893
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid
SMILESC=CCCC1CC(CCC)CCC1C(=O)O
InChIInChI=1S/C14H24O2/c1-3-5-7-12-10-11(6-4-2)8-9-13(12)14(15)16/h3,11-13H,1,4-10H2,2H3,(H,15,16)
InChIKeyYNBYFGZPGKNIJU-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020731
2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid
CID 53426464
2-(2-ethylcyclohexyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020736
1-but-3-enyl-4-(3-propylcyclopentyl)cyclohexane
CID 58555570
4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid
CID 81021329
2-[(4-bromothiophen-2-yl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 81021307
(3R,4S)-4-but-3-enylpiperidine-3-carboxylic acid
CID 127032319
2-[(2-methylpropan-2-yl)oxy]-4-propylcyclohexane-1-carboxylic acid
CID 114991724
2-pentan-2-yl-4-propylcyclohexane-1-carboxylic acid
CID 107889260
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
2-[(4-propylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54962940
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid (CID 81020893) is 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid is C=CCCC1CC(CCC)CCC1C(=O)O.
What is the InChIKey of 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is YNBYFGZPGKNIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-7-12-10-11(6-4-2)8-9-13(12)14(15)16/h3,11-13H,1,4-10H2,2H3,(H,15,16).
What are the key properties of 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid?
2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 224.34 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).