[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C21H38O2 — CID 70455312

IUPAC[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)O[C@@H](C)CCC)CC2)CC1
InChIInChI=1S/C21H38O2/c1-4-6-16(3)23-21(22)20-14-12-19(13-15-20)18-10-8-17(7-5-2)9-11-18/h16-20H,4-15H2,1-3H3/t16-,17?,18?,19?,20?/m0/s1
InChIKeyHDWRRXVBHGAHDP-KUNTWMTDSA-N
MW322.53 g/mol
LogP6.13
Rot. Bonds7

About [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 70455312) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID70455312
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)O[C@@H](C)CCC)CC2)CC1
InChIInChI=1S/C21H38O2/c1-4-6-16(3)23-21(22)20-14-12-19(13-15-20)18-10-8-17(7-5-2)9-11-18/h16-20H,4-15H2,1-3H3/t16-,17?,18?,19?,20?/m0/s1
InChIKeyHDWRRXVBHGAHDP-KUNTWMTDSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 70455312) is [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)O[C@@H](C)CCC)CC2)CC1.
What is the InChIKey of [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is HDWRRXVBHGAHDP-KUNTWMTDSA-N. The full InChI is InChI=1S/C21H38O2/c1-4-6-16(3)23-21(22)20-14-12-19(13-15-20)18-10-8-17(7-5-2)9-11-18/h16-20H,4-15H2,1-3H3/t16-,17?,18?,19?,20?/m0/s1.
What are the key properties of [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 322.53 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pentan-2-yl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70455312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).