ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate

C21H38O4 — CID 164685196

IUPACethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate
SMILESCCCCCCCCCCCC1OC(=O)C(C(C)C)C1C(=O)OCC
InChIInChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-14-15-17-19(20(22)24-6-2)18(16(3)4)21(23)25-17/h16-19H,5-15H2,1-4H3
InChIKeyZCMFNIUDJMUVKT-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.28
Rot. Bonds13

About ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate

ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate (PubChem CID 164685196) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate
PubChem CID164685196
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nameethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate
SMILESCCCCCCCCCCCC1OC(=O)C(C(C)C)C1C(=O)OCC
InChIInChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-14-15-17-19(20(22)24-6-2)18(16(3)4)21(23)25-17/h16-19H,5-15H2,1-4H3
InChIKeyZCMFNIUDJMUVKT-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Virginiamycin butanolide C
CID 131000
2-Carboxy-4-dodecanolide
CID 85931447
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid diethyl ester
CID 2836711
2-Oxo-1-oxa-spiro[4.5]decane-3,4-dicarboxylic acid diethyl ester
CID 2836712
trans-2-(6-Methylheptanol-1-YL)3-hydroxymethyl-4butanolide
CID 134812
(3R,4R)-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(hydroxymethyl)oxolan-2-one
CID 101685673
virginiamycin butanolide A
CID 131003
(2S,3S,4S)-4-Methyl-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 184105
Nephromopsinic acid (-)
CID 10019295
Feigrisolide C
CID 10668706
Feigrisolide D
CID 10693132
Nephromopsinsaure
CID 12313288

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate?
The IUPAC name of ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate (CID 164685196) is ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate is CCCCCCCCCCCC1OC(=O)C(C(C)C)C1C(=O)OCC.
What is the InChIKey of ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate?
The InChIKey is ZCMFNIUDJMUVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-7-8-9-10-11-12-13-14-15-17-19(20(22)24-6-2)18(16(3)4)21(23)25-17/h16-19H,5-15H2,1-4H3.
What are the key properties of ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate?
ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-4-propan-2-yl-2-undecyloxolane-3-carboxylate is sourced from PubChem (CID 164685196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).