[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate

C16H28O2 — CID 66663238

IUPAC[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(CC)(CC)CC)CCCCC1
InChIInChI=1S/C16H28O2/c1-5-14(17)18-16(12-10-9-11-13-16)15(6-2,7-3)8-4/h5H,1,6-13H2,2-4H3
InChIKeyZUOCWGBMOWSHFC-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds6

About [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate

[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate (PubChem CID 66663238) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate
PubChem CID66663238
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(CC)(CC)CC)CCCCC1
InChIInChI=1S/C16H28O2/c1-5-14(17)18-16(12-10-9-11-13-16)15(6-2,7-3)8-4/h5H,1,6-13H2,2-4H3
InChIKeyZUOCWGBMOWSHFC-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(1-prop-2-enoyloxycyclohexyl)propan-2-yl]cyclohexyl] prop-2-enoate
CID 20502006
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-propylcyclononyl) prop-2-enoate
CID 141276110
[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate
CID 58995521
(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584
(1,2,2-trimethylcyclooctyl) prop-2-enoate
CID 164546648
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 150323140
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclohexyl) (E)-but-2-enoate
CID 22051816
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone
CID 162007679
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate?
The IUPAC name of [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate (CID 66663238) is [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate?
The canonical SMILES for [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate is C=CC(=O)OC1(C(CC)(CC)CC)CCCCC1.
What is the InChIKey of [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate?
The InChIKey is ZUOCWGBMOWSHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-14(17)18-16(12-10-9-11-13-16)15(6-2,7-3)8-4/h5H,1,6-13H2,2-4H3.
What are the key properties of [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate?
[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate has a molecular weight of 252.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 66663238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).