(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate

C21H32O3 — CID 70391903

IUPAC(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate
SMILESCCCCC[C@H]1CC[C@@H](C(=O)Oc2ccc(OCC)cc2)[C@H](C)C1
InChIInChI=1S/C21H32O3/c1-4-6-7-8-17-9-14-20(16(3)15-17)21(22)24-19-12-10-18(11-13-19)23-5-2/h10-13,16-17,20H,4-9,14-15H2,1-3H3/t16-,17+,20-/m1/s1
InChIKeyBUHJOHOCQYBTRA-FUHIMQAGSA-N
MW332.48 g/mol
LogP5.62
Rot. Bonds8

About (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate

(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate (PubChem CID 70391903) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate
PubChem CID70391903
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate
SMILESCCCCC[C@H]1CC[C@@H](C(=O)Oc2ccc(OCC)cc2)[C@H](C)C1
InChIInChI=1S/C21H32O3/c1-4-6-7-8-17-9-14-20(16(3)15-17)21(22)24-19-12-10-18(11-13-19)23-5-2/h10-13,16-17,20H,4-9,14-15H2,1-3H3/t16-,17+,20-/m1/s1
InChIKeyBUHJOHOCQYBTRA-FUHIMQAGSA-N
XLogP5.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-propoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57080681
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate (CID 70391903) is (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate is CCCCC[C@H]1CC[C@@H](C(=O)Oc2ccc(OCC)cc2)[C@H](C)C1.
What is the InChIKey of (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate?
The InChIKey is BUHJOHOCQYBTRA-FUHIMQAGSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-6-7-8-17-9-14-20(16(3)15-17)21(22)24-19-12-10-18(11-13-19)23-5-2/h10-13,16-17,20H,4-9,14-15H2,1-3H3/t16-,17+,20-/m1/s1.
What are the key properties of (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate?
(4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) (1R,2R,4S)-2-methyl-4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 70391903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).