trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate

C11H20O2 — CID 12509721

IUPACtrans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
SMILESCCCCCC[C@H]1C[C@H]1C(=O)OC
InChIInChI=1S/C11H20O2/c1-3-4-5-6-7-9-8-10(9)11(12)13-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyXUNYOLFFGUIJSI-VHSXEESVSA-N
MW184.28 g/mol
LogP2.77
Rot. Bonds6

About trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate (PubChem CID 12509721) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
PubChem CID12509721
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametrans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
SMILESCCCCCC[C@H]1C[C@H]1C(=O)OC
InChIInChI=1S/C11H20O2/c1-3-4-5-6-7-9-8-10(9)11(12)13-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyXUNYOLFFGUIJSI-VHSXEESVSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-(2-octylcyclopropyl)-8-oxooctanoate
CID 543365
1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
CID 101388120
cis-methyl (1S,2R)-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 96536470
trans-methyl (1R,2R)-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 13005722
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
cis-methyl (1R,2S)-2-(2-aminoethyl)cyclopropane-1-carboxylate;hydrochloride
CID 167735532
methyl 2-[2-(4-pentoxyphenyl)ethyl]cyclopropane-1-carboxylate
CID 83932635
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
cis-(1S,2S)-N,N-diethyl-2-heptylcyclopropane-1-carboxamide
CID 102327285
trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate
CID 102370562
ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
CID 139889614
CID 89108103
CID 89108103

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate (CID 12509721) is trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate is CCCCCC[C@H]1C[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate?
The InChIKey is XUNYOLFFGUIJSI-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-4-5-6-7-9-8-10(9)11(12)13-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate has a molecular weight of 184.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate is sourced from PubChem (CID 12509721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).