methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate

C24H40O3 — CID 70371560

IUPACmethyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C3CC[C@](C)(C(=O)OC)C(=O)C3)CC2)CC1
InChIInChI=1S/C24H40O3/c1-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-24(2,22(25)16-21)23(26)27-3/h17-21H,4-16H2,1-3H3/t17?,18?,19?,20?,21?,24-/m0/s1
InChIKeyDRGVEZGNJTVPHZ-GFCDBYRKSA-N
MW376.58 g/mol
LogP5.95
Rot. Bonds5

About methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate

methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 70371560) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID70371560
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Namemethyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C3CC[C@](C)(C(=O)OC)C(=O)C3)CC2)CC1
InChIInChI=1S/C24H40O3/c1-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-24(2,22(25)16-21)23(26)27-3/h17-21H,4-16H2,1-3H3/t17?,18?,19?,20?,21?,24-/m0/s1
InChIKeyDRGVEZGNJTVPHZ-GFCDBYRKSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
CID 70371252
trans-propyl (1S,4R)-4-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
CID 70371472
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
2-propyl-5-(4-propylcyclohexyl)cyclohexan-1-one
CID 23041295
methyl 2-acetyloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexene-1-carboxylate
CID 54441362
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-ethynyl-4-(4-propylcyclohexyl)cyclohexan-1-ol
CID 18364504
1,1-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 101074767
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate (CID 70371560) is methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C3CC[C@](C)(C(=O)OC)C(=O)C3)CC2)CC1.
What is the InChIKey of methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is DRGVEZGNJTVPHZ-GFCDBYRKSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-24(2,22(25)16-21)23(26)27-3/h17-21H,4-16H2,1-3H3/t17?,18?,19?,20?,21?,24-/m0/s1.
What are the key properties of methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate?
methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 376.58 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-methyl-2-oxo-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70371560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).