[(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate

C18H20O3 — CID 101425473

IUPAC[(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate
SMILESC#CCC1(OC(C)=O)CCCC/C1=C\Oc1ccccc1
InChIInChI=1S/C18H20O3/c1-3-12-18(21-15(2)19)13-8-7-9-16(18)14-20-17-10-5-4-6-11-17/h1,4-6,10-11,14H,7-9,12-13H2,2H3/b16-14+
InChIKeyDXQXMFJLHKCEPN-JQIJEIRASA-N
MW284.35 g/mol
LogP3.85
Rot. Bonds4

About [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate

[(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate (PubChem CID 101425473) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate.

Molecular Properties

Compound Name[(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate
PubChem CID101425473
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name[(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate
SMILESC#CCC1(OC(C)=O)CCCC/C1=C\Oc1ccccc1
InChIInChI=1S/C18H20O3/c1-3-12-18(21-15(2)19)13-8-7-9-16(18)14-20-17-10-5-4-6-11-17/h1,4-6,10-11,14H,7-9,12-13H2,2H3/b16-14+
InChIKeyDXQXMFJLHKCEPN-JQIJEIRASA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate?
The IUPAC name of [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate (CID 101425473) is [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate.
What is the SMILES notation for [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate?
The canonical SMILES for [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate is C#CCC1(OC(C)=O)CCCC/C1=C\Oc1ccccc1.
What is the InChIKey of [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate?
The InChIKey is DXQXMFJLHKCEPN-JQIJEIRASA-N. The full InChI is InChI=1S/C18H20O3/c1-3-12-18(21-15(2)19)13-8-7-9-16(18)14-20-17-10-5-4-6-11-17/h1,4-6,10-11,14H,7-9,12-13H2,2H3/b16-14+.
What are the key properties of [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate?
[(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate has a molecular weight of 284.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(phenoxymethylidene)-1-prop-2-ynylcyclohexyl] acetate is sourced from PubChem (CID 101425473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).