(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate

C23H32O3 — CID 101158431

IUPAC(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESC#CCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C23H32O3/c1-3-5-7-9-19-10-12-20(13-11-19)23(24)26-22-16-14-21(15-17-22)25-18-8-6-4-2/h2,14-17,19-20H,3,5-13,18H2,1H3
InChIKeyVTLTUKQAZAPCLB-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.77
Rot. Bonds10

About (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate

(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 101158431) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID101158431
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESC#CCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C23H32O3/c1-3-5-7-9-19-10-12-20(13-11-19)23(24)26-22-16-14-21(15-17-22)25-18-8-6-4-2/h2,14-17,19-20H,3,5-13,18H2,1H3
InChIKeyVTLTUKQAZAPCLB-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643

Frequently Asked Questions

What is the IUPAC name of (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate (CID 101158431) is (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate is C#CCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is VTLTUKQAZAPCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-3-5-7-9-19-10-12-20(13-11-19)23(24)26-22-16-14-21(15-17-22)25-18-8-6-4-2/h2,14-17,19-20H,3,5-13,18H2,1H3.
What are the key properties of (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 101158431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).