methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate

C13H21NO4 — CID 68616381

IUPACmethyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate
SMILESC=CCCC(C)(C)OC(=O)NC1CC1C(=O)OC
InChIInChI=1S/C13H21NO4/c1-5-6-7-13(2,3)18-12(16)14-10-8-9(10)11(15)17-4/h5,9-10H,1,6-8H2,2-4H3,(H,14,16)
InChIKeyDTWBVNNJLTUAII-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate

methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 68616381) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID68616381
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate
SMILESC=CCCC(C)(C)OC(=O)NC1CC1C(=O)OC
InChIInChI=1S/C13H21NO4/c1-5-6-7-13(2,3)18-12(16)14-10-8-9(10)11(15)17-4/h5,9-10H,1,6-8H2,2-4H3,(H,14,16)
InChIKeyDTWBVNNJLTUAII-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)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 methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate (CID 68616381) is methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate is C=CCCC(C)(C)OC(=O)NC1CC1C(=O)OC.
What is the InChIKey of methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is DTWBVNNJLTUAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-7-13(2,3)18-12(16)14-10-8-9(10)11(15)17-4/h5,9-10H,1,6-8H2,2-4H3,(H,14,16).
What are the key properties of methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate?
methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylhex-5-en-2-yloxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 68616381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).