[3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol

C16H24O2 — CID 10857832

IUPAC[3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol
SMILESCC(C)(C)C1CC=C(C#CC2(C)OC2CO)CC1
InChIInChI=1S/C16H24O2/c1-15(2,3)13-7-5-12(6-8-13)9-10-16(4)14(11-17)18-16/h5,13-14,17H,6-8,11H2,1-4H3
InChIKeyZRPWTCVGUPQSPE-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.91
Rot. Bonds1

About [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol

[3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol (PubChem CID 10857832) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol
PubChem CID10857832
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name[3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol
SMILESCC(C)(C)C1CC=C(C#CC2(C)OC2CO)CC1
InChIInChI=1S/C16H24O2/c1-15(2,3)13-7-5-12(6-8-13)9-10-16(4)14(11-17)18-16/h5,13-14,17H,6-8,11H2,1-4H3
InChIKeyZRPWTCVGUPQSPE-UHFFFAOYSA-N
XLogP2.91
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol?
The IUPAC name of [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol (CID 10857832) is [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol.
What is the SMILES notation for [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol?
The canonical SMILES for [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol is CC(C)(C)C1CC=C(C#CC2(C)OC2CO)CC1.
What is the InChIKey of [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol?
The InChIKey is ZRPWTCVGUPQSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2,3)13-7-5-12(6-8-13)9-10-16(4)14(11-17)18-16/h5,13-14,17H,6-8,11H2,1-4H3.
What are the key properties of [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol?
[3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol has a molecular weight of 248.37 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-tert-butylcyclohexen-1-yl)ethynyl]-3-methyloxiran-2-yl]methanol is sourced from PubChem (CID 10857832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).