methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C13H22O2 — CID 23158622

IUPACmethyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCC/C=C/C1C(C(=O)OC)C1(C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-8-9-10-11(12(14)15-4)13(10,2)3/h8-11H,5-7H2,1-4H3/b9-8+
InChIKeyQKQMWNYBWJZOKR-CMDGGOBGSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23158622) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23158622
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCC/C=C/C1C(C(=O)OC)C1(C)C
InChIInChI=1S/C13H22O2/c1-5-6-7-8-9-10-11(12(14)15-4)13(10,2)3/h8-11H,5-7H2,1-4H3/b9-8+
InChIKeyQKQMWNYBWJZOKR-CMDGGOBGSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87347645
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
methyl (E)-hept-2-enoate
CID 5368087
methyl dec-5-enoate
CID 54534253
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
cis-methyl (1R,3R)-3-[(Z)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 71273424
ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate
CID 14965783

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 23158622) is methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCCC/C=C/C1C(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QKQMWNYBWJZOKR-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-7-8-9-10-11(12(14)15-4)13(10,2)3/h8-11H,5-7H2,1-4H3/b9-8+.
What are the key properties of methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23158622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).