heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate

C28H46O3 — CID 54434645

IUPACheptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCOC(=O)c1ccc(OCCCC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C28H46O3/c1-3-5-7-8-10-22-31-28(29)26-18-20-27(21-19-26)30-23-11-13-25-16-14-24(15-17-25)12-9-6-4-2/h18-21,24-25H,3-17,22-23H2,1-2H3
InChIKeyWJWSVNGOKBCDNO-UHFFFAOYSA-N
MW430.67 g/mol
LogP8.36
Rot. Bonds16

About heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate

heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate (PubChem CID 54434645) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Nameheptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
PubChem CID54434645
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Nameheptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCOC(=O)c1ccc(OCCCC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C28H46O3/c1-3-5-7-8-10-22-31-28(29)26-18-20-27(21-19-26)30-23-11-13-25-16-14-24(15-17-25)12-9-6-4-2/h18-21,24-25H,3-17,22-23H2,1-2H3
InChIKeyWJWSVNGOKBCDNO-UHFFFAOYSA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.36
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

methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid
CID 67826011
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793

Frequently Asked Questions

What is the IUPAC name of heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate?
The IUPAC name of heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate (CID 54434645) is heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate?
The canonical SMILES for heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate is CCCCCCCOC(=O)c1ccc(OCCCC2CCC(CCCCC)CC2)cc1.
What is the InChIKey of heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate?
The InChIKey is WJWSVNGOKBCDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-3-5-7-8-10-22-31-28(29)26-18-20-27(21-19-26)30-23-11-13-25-16-14-24(15-17-25)12-9-6-4-2/h18-21,24-25H,3-17,22-23H2,1-2H3.
What are the key properties of heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate?
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate has a molecular weight of 430.67 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 54434645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).