(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate

C19H28O3 — CID 58651924

IUPAC(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C19H28O3/c1-3-4-5-14-21-17-10-12-18(13-11-17)22-19(20)16-8-6-15(2)7-9-16/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyLVSNHZZWGPCYMI-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.99
Rot. Bonds7

About (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate

(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 58651924) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
PubChem CID58651924
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
SMILESCCCCCOc1ccc(OC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C19H28O3/c1-3-4-5-14-21-17-10-12-18(13-11-17)22-19(20)16-8-6-15(2)7-9-16/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyLVSNHZZWGPCYMI-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.99
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-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59428989
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate (CID 58651924) is (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate is CCCCCOc1ccc(OC(=O)C2CCC(C)CC2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is LVSNHZZWGPCYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-14-21-17-10-12-18(13-11-17)22-19(20)16-8-6-15(2)7-9-16/h10-13,15-16H,3-9,14H2,1-2H3.
What are the key properties of (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate?
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58651924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).