dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate

C13H20O4 — CID 102143480

IUPACdimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCC/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-4-5-6-7-8-10-9-13(10,11(14)16-2)12(15)17-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyDHNALOJZUTWWBR-BQYQJAHWSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds6

About dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 102143480) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID102143480
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCC/C=C/C1CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-4-5-6-7-8-10-9-13(10,11(14)16-2)12(15)17-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyDHNALOJZUTWWBR-BQYQJAHWSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl chrysanthemate
CID 91127
Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
CID 111025
1,1-Dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
Methyl (+)-cis-chrysanthemate
CID 11206160
Methyl trans-chrysanthemate
CID 10965156
Methyl chrysanthemate, trans-(-)-
CID 12708725
diethyl (2R)-2-ethenylcyclopropane-1,1-dicarboxylate
CID 640069
dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 14245368
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
trimethyl (E)-4-methylhex-3-ene-1,1,6-tricarboxylate
CID 12378524

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate (CID 102143480) is dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate is CCCC/C=C/C1CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is DHNALOJZUTWWBR-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-6-7-8-10-9-13(10,11(14)16-2)12(15)17-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-hex-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102143480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).