methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C14H22O3 — CID 87347645

IUPACmethyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCC/C(C=O)=C/C1C(C(=O)OC)C1(C)C
InChIInChI=1S/C14H22O3/c1-5-6-7-10(9-15)8-11-12(13(16)17-4)14(11,2)3/h8-9,11-12H,5-7H2,1-4H3/b10-8-
InChIKeyFKOGZIQROJDUHH-NTMALXAHSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds6

About methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 87347645) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID87347645
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCC/C(C=O)=C/C1C(C(=O)OC)C1(C)C
InChIInChI=1S/C14H22O3/c1-5-6-7-10(9-15)8-11-12(13(16)17-4)14(11,2)3/h8-9,11-12H,5-7H2,1-4H3/b10-8-
InChIKeyFKOGZIQROJDUHH-NTMALXAHSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158622
methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158586
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
cis-methyl (1R,3R)-3-[(Z)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 71273424
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739276
methyl 3-[(E,3Z)-3-acetyloxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 89287290
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide
CID 161487616
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 87347645) is methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCCC/C(C=O)=C/C1C(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is FKOGZIQROJDUHH-NTMALXAHSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-6-7-10(9-15)8-11-12(13(16)17-4)14(11,2)3/h8-9,11-12H,5-7H2,1-4H3/b10-8-.
What are the key properties of methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 87347645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).