ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate

C16H28O2 — CID 22101582

IUPACethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28O2/c1-6-10-16(14(17)18-7-2)11-8-13(9-12-16)15(3,4)5/h6,13H,1,7-12H2,2-5H3
InChIKeyJWRVBDLGXDNPHS-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.35
Rot. Bonds4

About ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 22101582) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID22101582
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28O2/c1-6-10-16(14(17)18-7-2)11-8-13(9-12-16)15(3,4)5/h6,13H,1,7-12H2,2-5H3
InChIKeyJWRVBDLGXDNPHS-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate (CID 22101582) is ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is JWRVBDLGXDNPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-10-16(14(17)18-7-2)11-8-13(9-12-16)15(3,4)5/h6,13H,1,7-12H2,2-5H3.
What are the key properties of ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 252.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 22101582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).