trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate

C9H16O3 — CID 118035836

IUPACtrans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCCOCCOC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C9H16O3/c1-3-11-4-5-12-9(10)8-6-7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyPPOQEYOJAKMDBV-HTQZYQBOSA-N
MW172.22 g/mol
LogP1.22
Rot. Bonds5

About trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 118035836) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID118035836
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametrans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCCOCCOC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C9H16O3/c1-3-11-4-5-12-9(10)8-6-7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyPPOQEYOJAKMDBV-HTQZYQBOSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butanoic acid, 3-methyl-, pentyl ester
CID 95978
Ethyl 2-methylpentanoate
CID 62902
Ethyl 4-methylpentanoate
CID 117477
Pentyl 2-methylbutyrate
CID 107059
Isoamyl valerate
CID 74901
Ethyl 3-methylpentanoate
CID 560255
Isobutyl valerate
CID 66356
Pentanoic acid, 2-methyl-, 2-methylpentyl ester
CID 163588
2-Methylbutyl pentanoate
CID 521666
4-Methylpentyl 4-methylvalerate
CID 88168807
Butyl 2-methylpentanoate
CID 95539
Valeric acid, 2-methyl-, ethyl ester, (+)-
CID 6997314

Frequently Asked Questions

What is the IUPAC name of trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 118035836) is trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate is CCOCCOC(=O)[C@@H]1C[C@H]1C.
What is the InChIKey of trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is PPOQEYOJAKMDBV-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-11-4-5-12-9(10)8-6-7(8)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2-ethoxyethyl (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 118035836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).