(4-dodecylcyclohexyl) 2-bromopentanoate

C23H43BrO2 — CID 155660035

IUPAC(4-dodecylcyclohexyl) 2-bromopentanoate
SMILESCCCCCCCCCCCCC1CCC(OC(=O)C(Br)CCC)CC1
InChIInChI=1S/C23H43BrO2/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-18-21(19-17-20)26-23(25)22(24)14-4-2/h20-22H,3-19H2,1-2H3
InChIKeyUVCSNQYASFVWOO-UHFFFAOYSA-N
MW431.50 g/mol
LogP7.96
Rot. Bonds15

About (4-dodecylcyclohexyl) 2-bromopentanoate

(4-dodecylcyclohexyl) 2-bromopentanoate (PubChem CID 155660035) has the molecular formula C23H43BrO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (4-dodecylcyclohexyl) 2-bromopentanoate.

Molecular Properties

Compound Name(4-dodecylcyclohexyl) 2-bromopentanoate
PubChem CID155660035
Molecular FormulaC23H43BrO2
Molecular Weight431.50 g/mol
Exact Mass430.24
IUPAC Name(4-dodecylcyclohexyl) 2-bromopentanoate
SMILESCCCCCCCCCCCCC1CCC(OC(=O)C(Br)CCC)CC1
InChIInChI=1S/C23H43BrO2/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-18-21(19-17-20)26-23(25)22(24)14-4-2/h20-22H,3-19H2,1-2H3
InChIKeyUVCSNQYASFVWOO-UHFFFAOYSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 57.96
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-chlorobutanoate
CID 155660051
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
cyclopropyl 2-hexyldecanoate
CID 174570245
1-cyclopropyltritriacontan-16-one
CID 175774225
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684

Frequently Asked Questions

What is the IUPAC name of (4-dodecylcyclohexyl) 2-bromopentanoate?
The IUPAC name of (4-dodecylcyclohexyl) 2-bromopentanoate (CID 155660035) is (4-dodecylcyclohexyl) 2-bromopentanoate.
What is the SMILES notation for (4-dodecylcyclohexyl) 2-bromopentanoate?
The canonical SMILES for (4-dodecylcyclohexyl) 2-bromopentanoate is CCCCCCCCCCCCC1CCC(OC(=O)C(Br)CCC)CC1.
What is the InChIKey of (4-dodecylcyclohexyl) 2-bromopentanoate?
The InChIKey is UVCSNQYASFVWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43BrO2/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-18-21(19-17-20)26-23(25)22(24)14-4-2/h20-22H,3-19H2,1-2H3.
What are the key properties of (4-dodecylcyclohexyl) 2-bromopentanoate?
(4-dodecylcyclohexyl) 2-bromopentanoate has a molecular weight of 431.50 g/mol, XLogP of 7.96, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylcyclohexyl) 2-bromopentanoate is sourced from PubChem (CID 155660035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).