(4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate

C19H34O3 — CID 21351039

IUPAC(4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)OC2CCC(CC)CC2)CC1
InChIInChI=1S/C19H34O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h15-18H,3-14H2,1-2H3
InChIKeyVCOXSPFTQWTTSR-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.87
Rot. Bonds7

About (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate

(4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate (PubChem CID 21351039) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate
PubChem CID21351039
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)OC2CCC(CC)CC2)CC1
InChIInChI=1S/C19H34O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h15-18H,3-14H2,1-2H3
InChIKeyVCOXSPFTQWTTSR-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.87
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 (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The IUPAC name of (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate (CID 21351039) is (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The canonical SMILES for (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate is CCCCOC1CCC(C(=O)OC2CCC(CC)CC2)CC1.
What is the InChIKey of (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The InChIKey is VCOXSPFTQWTTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h15-18H,3-14H2,1-2H3.
What are the key properties of (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate?
(4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 4-butoxycyclohexane-1-carboxylate is sourced from PubChem (CID 21351039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).