(4-dodecylcyclohexyl) 2-chlorobutanoate

C22H41ClO2 — CID 155660051

IUPAC(4-dodecylcyclohexyl) 2-chlorobutanoate
SMILESCCCCCCCCCCCCC1CCC(OC(=O)C(Cl)CC)CC1
InChIInChI=1S/C22H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)25-22(24)21(23)4-2/h19-21H,3-18H2,1-2H3
InChIKeyNHSNOXFUYURALS-UHFFFAOYSA-N
MW373.02 g/mol
LogP7.42
Rot. Bonds14

About (4-dodecylcyclohexyl) 2-chlorobutanoate

(4-dodecylcyclohexyl) 2-chlorobutanoate (PubChem CID 155660051) has the molecular formula C22H41ClO2 and a molecular weight of 373.02 g/mol. Its IUPAC name is (4-dodecylcyclohexyl) 2-chlorobutanoate.

Molecular Properties

Compound Name(4-dodecylcyclohexyl) 2-chlorobutanoate
PubChem CID155660051
Molecular FormulaC22H41ClO2
Molecular Weight373.02 g/mol
Exact Mass372.28
IUPAC Name(4-dodecylcyclohexyl) 2-chlorobutanoate
SMILESCCCCCCCCCCCCC1CCC(OC(=O)C(Cl)CC)CC1
InChIInChI=1S/C22H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)25-22(24)21(23)4-2/h19-21H,3-18H2,1-2H3
InChIKeyNHSNOXFUYURALS-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.02
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-dodecylcyclohexyl) 2-bromopentanoate
CID 155660035
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
1,4-dihexylcyclohexane
CID 22947938
tetradecane;undecylcyclopropane
CID 173215670
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129

Frequently Asked Questions

What is the IUPAC name of (4-dodecylcyclohexyl) 2-chlorobutanoate?
The IUPAC name of (4-dodecylcyclohexyl) 2-chlorobutanoate (CID 155660051) is (4-dodecylcyclohexyl) 2-chlorobutanoate.
What is the SMILES notation for (4-dodecylcyclohexyl) 2-chlorobutanoate?
The canonical SMILES for (4-dodecylcyclohexyl) 2-chlorobutanoate is CCCCCCCCCCCCC1CCC(OC(=O)C(Cl)CC)CC1.
What is the InChIKey of (4-dodecylcyclohexyl) 2-chlorobutanoate?
The InChIKey is NHSNOXFUYURALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)25-22(24)21(23)4-2/h19-21H,3-18H2,1-2H3.
What are the key properties of (4-dodecylcyclohexyl) 2-chlorobutanoate?
(4-dodecylcyclohexyl) 2-chlorobutanoate has a molecular weight of 373.02 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylcyclohexyl) 2-chlorobutanoate is sourced from PubChem (CID 155660051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).