(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate

C27H42O2 — CID 54422649

IUPAC(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate
SMILESCCCCCC1CC[C@@H](c2ccc(C(=O)OC3CCC(CC)CC3)cc2)[C@H](C)C1
InChIInChI=1S/C27H42O2/c1-4-6-7-8-22-11-18-26(20(3)19-22)23-12-14-24(15-13-23)27(28)29-25-16-9-21(5-2)10-17-25/h12-15,20-22,25-26H,4-11,16-19H2,1-3H3/t20-,21?,22?,25?,26-/m1/s1
InChIKeyWBWVTSXFDHGQFE-BULRBOAGSA-N
MW398.63 g/mol
LogP7.91
Rot. Bonds8

About (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate

(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate (PubChem CID 54422649) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate
PubChem CID54422649
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate
SMILESCCCCCC1CC[C@@H](c2ccc(C(=O)OC3CCC(CC)CC3)cc2)[C@H](C)C1
InChIInChI=1S/C27H42O2/c1-4-6-7-8-22-11-18-26(20(3)19-22)23-12-14-24(15-13-23)27(28)29-25-16-9-21(5-2)10-17-25/h12-15,20-22,25-26H,4-11,16-19H2,1-3H3/t20-,21?,22?,25?,26-/m1/s1
InChIKeyWBWVTSXFDHGQFE-BULRBOAGSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate with MolForge

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Related Compounds

(4-ethylcyclohexyl) 4-[(1R,2R)-4-butyl-2-methylcyclohexyl]benzoate
CID 54459846
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
CID 19846828
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate?
The IUPAC name of (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate (CID 54422649) is (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate.
What is the SMILES notation for (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate?
The canonical SMILES for (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate is CCCCCC1CC[C@@H](c2ccc(C(=O)OC3CCC(CC)CC3)cc2)[C@H](C)C1.
What is the InChIKey of (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate?
The InChIKey is WBWVTSXFDHGQFE-BULRBOAGSA-N. The full InChI is InChI=1S/C27H42O2/c1-4-6-7-8-22-11-18-26(20(3)19-22)23-12-14-24(15-13-23)27(28)29-25-16-9-21(5-2)10-17-25/h12-15,20-22,25-26H,4-11,16-19H2,1-3H3/t20-,21?,22?,25?,26-/m1/s1.
What are the key properties of (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate?
(4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate has a molecular weight of 398.63 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 4-[(1R,2R)-2-methyl-4-pentylcyclohexyl]benzoate is sourced from PubChem (CID 54422649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).