ethyl (2S)-2-formyloxane-2-carboxylate

C9H14O4 — CID 129408231

IUPACethyl (2S)-2-formyloxane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C=O)CCCCO1
InChIInChI=1S/C9H14O4/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h7H,2-6H2,1H3/t9-/m0/s1
InChIKeyBBDWBOAQMMGXRN-VIFPVBQESA-N
MW186.21 g/mol
LogP0.69
Rot. Bonds3

About ethyl (2S)-2-formyloxane-2-carboxylate

ethyl (2S)-2-formyloxane-2-carboxylate (PubChem CID 129408231) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (2S)-2-formyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-formyloxane-2-carboxylate
PubChem CID129408231
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (2S)-2-formyloxane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C=O)CCCCO1
InChIInChI=1S/C9H14O4/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h7H,2-6H2,1H3/t9-/m0/s1
InChIKeyBBDWBOAQMMGXRN-VIFPVBQESA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-formyloxane-2-carboxylic acid
CID 141434966
ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate
CID 124673562
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
CID 80681018
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1-trimethylsilyloxycyclohexane-1-carboxylate
CID 141498306
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-[2-(1-ethoxycyclohexyl)acetyl]cyclohexane-1-carboxylate
CID 130238313
ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
CID 122224173

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-formyloxane-2-carboxylate?
The IUPAC name of ethyl (2S)-2-formyloxane-2-carboxylate (CID 129408231) is ethyl (2S)-2-formyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-formyloxane-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-formyloxane-2-carboxylate is CCOC(=O)[C@@]1(C=O)CCCCO1.
What is the InChIKey of ethyl (2S)-2-formyloxane-2-carboxylate?
The InChIKey is BBDWBOAQMMGXRN-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O4/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h7H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-formyloxane-2-carboxylate?
ethyl (2S)-2-formyloxane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-formyloxane-2-carboxylate is sourced from PubChem (CID 129408231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).