4-hexylcyclohexene-1-carboxylic acid

C13H22O2 — CID 3093761

IUPAC4-hexylcyclohexene-1-carboxylic acid
SMILESCCCCCCC1CC=C(C(=O)O)CC1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h9,11H,2-8,10H2,1H3,(H,14,15)
InChIKeyQAISWPIMCXXRRD-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.77
Rot. Bonds6

About 4-hexylcyclohexene-1-carboxylic acid

4-hexylcyclohexene-1-carboxylic acid (PubChem CID 3093761) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-hexylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-hexylcyclohexene-1-carboxylic acid
PubChem CID3093761
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-hexylcyclohexene-1-carboxylic acid
SMILESCCCCCCC1CC=C(C(=O)O)CC1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h9,11H,2-8,10H2,1H3,(H,14,15)
InChIKeyQAISWPIMCXXRRD-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butylcyclohexene-1-carboxylic acid
CID 14066826
(4S)-4-hexylcyclohexene-1-carboxylate
CID 7452313
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294
(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one
CID 177472539
4-(4-heptylcyclohexen-1-yl)benzenethiol
CID 173376322
4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803814
4-decylcyclohexan-1-one
CID 13479948
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
1-(4-hexylcyclohexen-1-yl)-4-propylbenzene
CID 54541289

Frequently Asked Questions

What is the IUPAC name of 4-hexylcyclohexene-1-carboxylic acid?
The IUPAC name of 4-hexylcyclohexene-1-carboxylic acid (CID 3093761) is 4-hexylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-hexylcyclohexene-1-carboxylic acid?
The canonical SMILES for 4-hexylcyclohexene-1-carboxylic acid is CCCCCCC1CC=C(C(=O)O)CC1.
What is the InChIKey of 4-hexylcyclohexene-1-carboxylic acid?
The InChIKey is QAISWPIMCXXRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h9,11H,2-8,10H2,1H3,(H,14,15).
What are the key properties of 4-hexylcyclohexene-1-carboxylic acid?
4-hexylcyclohexene-1-carboxylic acid has a molecular weight of 210.32 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 3093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).