methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate

C24H38O3 — CID 54374946

IUPACmethyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(CCCOc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-9-20-11-13-21(14-12-20)10-8-19-27-23-17-15-22(16-18-23)24(25)26-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyUVVKRSSADMLWSV-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.80
Rot. Bonds12

About methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate

methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate (PubChem CID 54374946) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
PubChem CID54374946
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Namemethyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(CCCOc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-9-20-11-13-21(14-12-20)10-8-19-27-23-17-15-22(16-18-23)24(25)26-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyUVVKRSSADMLWSV-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid
CID 67826011
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
4-butoxy-N'-(4-pentylcyclohexanecarbonyl)benzohydrazide
CID 3093891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The IUPAC name of methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate (CID 54374946) is methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The canonical SMILES for methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate is CCCCCCCC1CCC(CCCOc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The InChIKey is UVVKRSSADMLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-4-5-6-7-9-20-11-13-21(14-12-20)10-8-19-27-23-17-15-22(16-18-23)24(25)26-2/h15-18,20-21H,3-14,19H2,1-2H3.
What are the key properties of methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate has a molecular weight of 374.57 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 54374946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).