octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate

C25H46O4 — CID 140892371

IUPACoctyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(OCCOC2CCC(CC)CC2)CC1
InChIInChI=1S/C25H46O4/c1-3-5-6-7-8-9-18-29-25(26)22-12-16-24(17-13-22)28-20-19-27-23-14-10-21(4-2)11-15-23/h21-24H,3-20H2,1-2H3
InChIKeyWPZVIEROBUKUFA-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.45
Rot. Bonds14

About octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate

octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate (PubChem CID 140892371) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate
PubChem CID140892371
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Nameoctyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(OCCOC2CCC(CC)CC2)CC1
InChIInChI=1S/C25H46O4/c1-3-5-6-7-8-9-18-29-25(26)22-12-16-24(17-13-22)28-20-19-27-23-14-10-21(4-2)11-15-23/h21-24H,3-20H2,1-2H3
InChIKeyWPZVIEROBUKUFA-UHFFFAOYSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892346
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
1-ethyl-4-hexoxycyclohexane
CID 142019346
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
nonyl cyclopentanecarboxylate
CID 575427
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845

Frequently Asked Questions

What is the IUPAC name of octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate?
The IUPAC name of octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate (CID 140892371) is octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(OCCOC2CCC(CC)CC2)CC1.
What is the InChIKey of octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate?
The InChIKey is WPZVIEROBUKUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-6-7-8-9-18-29-25(26)22-12-16-24(17-13-22)28-20-19-27-23-14-10-21(4-2)11-15-23/h21-24H,3-20H2,1-2H3.
What are the key properties of octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate?
octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[2-(4-ethylcyclohexyl)oxyethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 140892371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).