hexyl 4-methoxycyclohexane-1-carboxylate

C14H26O3 — CID 91695744

IUPAChexyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C14H26O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h12-13H,3-11H2,1-2H3
InChIKeyOZPMVNPIQAEKEQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.32
Rot. Bonds7

About hexyl 4-methoxycyclohexane-1-carboxylate

hexyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 91695744) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is hexyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namehexyl 4-methoxycyclohexane-1-carboxylate
PubChem CID91695744
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namehexyl 4-methoxycyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C1CCC(OC)CC1
InChIInChI=1S/C14H26O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h12-13H,3-11H2,1-2H3
InChIKeyOZPMVNPIQAEKEQ-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.32
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 hexyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of hexyl 4-methoxycyclohexane-1-carboxylate (CID 91695744) is hexyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for hexyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for hexyl 4-methoxycyclohexane-1-carboxylate is CCCCCCOC(=O)C1CCC(OC)CC1.
What is the InChIKey of hexyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is OZPMVNPIQAEKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h12-13H,3-11H2,1-2H3.
What are the key properties of hexyl 4-methoxycyclohexane-1-carboxylate?
hexyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91695744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).