[4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C17H24O4 — CID 14192542

IUPAC[4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC(C)C#CC1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h12,15H,9-10H2,1-6H3
InChIKeyTXHARUYWUGDGQT-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds2

About [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 14192542) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID14192542
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC(C)C#CC1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h12,15H,9-10H2,1-6H3
InChIKeyTXHARUYWUGDGQT-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 14192542) is [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CC(=O)OC(C)C#CC1=C(C)CC(OC(C)=O)CC1(C)C.
What is the InChIKey of [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The InChIKey is TXHARUYWUGDGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h12,15H,9-10H2,1-6H3.
What are the key properties of [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
[4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 14192542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).