4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C18H26O2 — CID 54238501

IUPAC4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1(C)C(C=C(C)C)C1(C)C)C(C)=CC
InChIInChI=1S/C18H26O2/c1-9-13(5)14(10-2)20-16(19)18(8)15(11-12(3)4)17(18,6)7/h2,9,11,14-15H,1,3-8H3
InChIKeyQOHIOOHOTVDHFR-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.13
Rot. Bonds4

About 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 54238501) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID54238501
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1(C)C(C=C(C)C)C1(C)C)C(C)=CC
InChIInChI=1S/C18H26O2/c1-9-13(5)14(10-2)20-16(19)18(8)15(11-12(3)4)17(18,6)7/h2,9,11,14-15H,1,3-8H3
InChIKeyQOHIOOHOTVDHFR-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate 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 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 54238501) is 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CC(OC(=O)C1(C)C(C=C(C)C)C1(C)C)C(C)=CC.
What is the InChIKey of 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is QOHIOOHOTVDHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-9-13(5)14(10-2)20-16(19)18(8)15(11-12(3)4)17(18,6)7/h2,9,11,14-15H,1,3-8H3.
What are the key properties of 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhex-4-en-1-yn-3-yl 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54238501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).