(4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate

C16H26O3 — CID 18394205

IUPAC(4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)OC2CCC(C=O)CC2)CC1
InChIInChI=1S/C16H26O3/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h11-15H,2-10H2,1H3
InChIKeyPOXPWWMOUQZTII-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.50
Rot. Bonds4

About (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate

(4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate (PubChem CID 18394205) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate
PubChem CID18394205
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)OC2CCC(C=O)CC2)CC1
InChIInChI=1S/C16H26O3/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h11-15H,2-10H2,1H3
InChIKeyPOXPWWMOUQZTII-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate
CID 18393950
ethane;4-ethylcyclohexane-1-carbaldehyde
CID 145257925
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
cyclopropyl cyclopropanecarboxylate
CID 54407874
(4-ethenylcyclohexyl) 4-prop-2-enylcyclohexane-1-carboxylate
CID 158439804
4-(4-ethylcyclohexyl)cyclohexane-1-carbaldehyde
CID 15430928
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
CID 58555540
(4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate
CID 57045688
[4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
CID 118424488
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912

Frequently Asked Questions

What is the IUPAC name of (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate (CID 18394205) is (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)OC2CCC(C=O)CC2)CC1.
What is the InChIKey of (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate?
The InChIKey is POXPWWMOUQZTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h11-15H,2-10H2,1H3.
What are the key properties of (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate?
(4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylcyclohexyl) 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 18394205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).