methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate

C13H22O2 — CID 15399679

IUPACmethyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate
SMILESCCCCCC[C@@H]1C[C@H]1/C=C/C(=O)OC
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-11-10-12(11)8-9-13(14)15-2/h8-9,11-12H,3-7,10H2,1-2H3/b9-8+/t11-,12-/m1/s1
InChIKeyCVOQMSSXTGTOEB-SVKHLYGUSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds7

About methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate

methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate (PubChem CID 15399679) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate
PubChem CID15399679
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate
SMILESCCCCCC[C@@H]1C[C@H]1/C=C/C(=O)OC
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-11-10-12(11)8-9-13(14)15-2/h8-9,11-12H,3-7,10H2,1-2H3/b9-8+/t11-,12-/m1/s1
InChIKeyCVOQMSSXTGTOEB-SVKHLYGUSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
cis-(1S,2R)-2-icosylcyclopropane-1-carbaldehyde
CID 101227517
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
[(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate
CID 11388219
methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 154236506
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
1,2-dioctylcyclopropane
CID 21337627
1-hexyl-2-undecylcyclopropane
CID 58049498
bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate
CID 70276702
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate (CID 15399679) is methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate is CCCCCC[C@@H]1C[C@H]1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate?
The InChIKey is CVOQMSSXTGTOEB-SVKHLYGUSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-11-10-12(11)8-9-13(14)15-2/h8-9,11-12H,3-7,10H2,1-2H3/b9-8+/t11-,12-/m1/s1.
What are the key properties of methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate?
methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate is sourced from PubChem (CID 15399679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).