[(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate

C17H24O2 — CID 18739864

IUPAC[(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate
SMILESC#CC(C)(C/C=C1\C(C)=CCCC1(C)C)OC(C)=O
InChIInChI=1S/C17H24O2/c1-7-17(6,19-14(3)18)12-10-15-13(2)9-8-11-16(15,4)5/h1,9-10H,8,11-12H2,2-6H3/b15-10+
InChIKeyMFGYNRMUEGKKHP-XNTDXEJSSA-N
MW260.38 g/mol
LogP4.02
Rot. Bonds3

About [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate

[(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate (PubChem CID 18739864) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate
PubChem CID18739864
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate
SMILESC#CC(C)(C/C=C1\C(C)=CCCC1(C)C)OC(C)=O
InChIInChI=1S/C17H24O2/c1-7-17(6,19-14(3)18)12-10-15-13(2)9-8-11-16(15,4)5/h1,9-10H,8,11-12H2,2-6H3/b15-10+
InChIKeyMFGYNRMUEGKKHP-XNTDXEJSSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate?
The IUPAC name of [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate (CID 18739864) is [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate.
What is the SMILES notation for [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate?
The canonical SMILES for [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate is C#CC(C)(C/C=C1\C(C)=CCCC1(C)C)OC(C)=O.
What is the InChIKey of [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate?
The InChIKey is MFGYNRMUEGKKHP-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H24O2/c1-7-17(6,19-14(3)18)12-10-15-13(2)9-8-11-16(15,4)5/h1,9-10H,8,11-12H2,2-6H3/b15-10+.
What are the key properties of [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate?
[(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate has a molecular weight of 260.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pent-1-yn-3-yl] acetate is sourced from PubChem (CID 18739864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).