(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate

C34H46O5 — CID 145298497

IUPAC(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C=O)CC4)cc3C)CC2)cc1
InChIInChI=1S/C34H46O5/c1-3-4-5-6-26-13-17-31(18-14-26)39-34(36)30-15-11-29(12-16-30)24-38-33-20-19-32(21-25(33)2)37-23-28-9-7-27(22-35)8-10-28/h13-14,17-22,27-30H,3-12,15-16,23-24H2,1-2H3
InChIKeyONVKLBBDSLFEOR-UHFFFAOYSA-N
MW534.74 g/mol
LogP7.90
Rot. Bonds13

About (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate

(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 145298497) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID145298497
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C=O)CC4)cc3C)CC2)cc1
InChIInChI=1S/C34H46O5/c1-3-4-5-6-26-13-17-31(18-14-26)39-34(36)30-15-11-29(12-16-30)24-38-33-20-19-32(21-25(33)2)37-23-28-9-7-27(22-35)8-10-28/h13-14,17-22,27-30H,3-12,15-16,23-24H2,1-2H3
InChIKeyONVKLBBDSLFEOR-UHFFFAOYSA-N
XLogP7.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
CID 159386596
CID 159386596
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
bis[3-methyl-4-(2-methyl-4-octoxyphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59428989
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
[4-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 102533321

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate (CID 145298497) is (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate is CCCCCc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C=O)CC4)cc3C)CC2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is ONVKLBBDSLFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-3-4-5-6-26-13-17-31(18-14-26)39-34(36)30-15-11-29(12-16-30)24-38-33-20-19-32(21-25(33)2)37-23-28-9-7-27(22-35)8-10-28/h13-14,17-22,27-30H,3-12,15-16,23-24H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate?
(4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 534.74 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-[[4-[(4-formylcyclohexyl)methoxy]-2-methylphenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 145298497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).