trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C23H40O3 — CID 54231009

IUPACtrans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)[C@@H]1CC[C@@H](C2CCC(CCCCC)CC2)CC1=O
InChIInChI=1S/C23H40O3/c1-3-5-7-9-18-10-12-19(13-11-18)20-14-15-21(22(24)17-20)23(25)26-16-8-6-4-2/h18-21H,3-17H2,1-2H3/t18?,19?,20-,21-/m1/s1
InChIKeyQJGIBXYQTJGPET-TZWRJOPASA-N
MW364.57 g/mol
LogP6.09
Rot. Bonds10

About trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 54231009) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID54231009
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Nametrans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCOC(=O)[C@@H]1CC[C@@H](C2CCC(CCCCC)CC2)CC1=O
InChIInChI=1S/C23H40O3/c1-3-5-7-9-18-10-12-19(13-11-18)20-14-15-21(22(24)17-20)23(25)26-16-8-6-4-2/h18-21H,3-17H2,1-2H3/t18?,19?,20-,21-/m1/s1
InChIKeyQJGIBXYQTJGPET-TZWRJOPASA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

3-(4-pentylcyclohexyl)cyclohexan-1-one
CID 23041049
9-cyclopropylnonyl hexanoate
CID 21445837
5-cyclopropylpentyl tetradecanoate
CID 21445891
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
octyl 2,4-dioctylcyclohexane-1-carboxylate
CID 90092669
hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 59066871
13-cyclopropyltridecyl pentanoate
CID 54121613
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769

Frequently Asked Questions

What is the IUPAC name of trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 54231009) is trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCOC(=O)[C@@H]1CC[C@@H](C2CCC(CCCCC)CC2)CC1=O.
What is the InChIKey of trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is QJGIBXYQTJGPET-TZWRJOPASA-N. The full InChI is InChI=1S/C23H40O3/c1-3-5-7-9-18-10-12-19(13-11-18)20-14-15-21(22(24)17-20)23(25)26-16-8-6-4-2/h18-21H,3-17H2,1-2H3/t18?,19?,20-,21-/m1/s1.
What are the key properties of trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 364.57 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-pentyl (1R,4R)-2-oxo-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54231009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).