octyl 4-methoxycyclohexane-1-carboxylate

C16H30O3 — CID 91695746

IUPACoctyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-13-19-16(17)14-9-11-15(18-2)12-10-14/h14-15H,3-13H2,1-2H3
InChIKeyPQCARJULYDCJSR-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.10
Rot. Bonds9

About octyl 4-methoxycyclohexane-1-carboxylate

octyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695746) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is octyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695746
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameoctyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-13-19-16(17)14-9-11-15(18-2)12-10-14/h14-15H,3-13H2,1-2H3
InChIKeyPQCARJULYDCJSR-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of octyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of octyl 4-methoxycyclohexane-1-carboxylate (CID 91695746) is octyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for octyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for octyl 4-methoxycyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of octyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is PQCARJULYDCJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-3-4-5-6-7-8-13-19-16(17)14-9-11-15(18-2)12-10-14/h14-15H,3-13H2,1-2H3.
What are the key properties of octyl 4-methoxycyclohexane-1-carboxylate?
octyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 270.41 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).