ethyl 2-(2-acetyloxybutanoyl)decanoate

C18H32O5 — CID 134867753

IUPACethyl 2-(2-acetyloxybutanoyl)decanoate
SMILESCCCCCCCCC(C(=O)OCC)C(=O)C(CC)OC(C)=O
InChIInChI=1S/C18H32O5/c1-5-8-9-10-11-12-13-15(18(21)22-7-3)17(20)16(6-2)23-14(4)19/h15-16H,5-13H2,1-4H3
InChIKeyDUXBOEXQWWUXHO-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.83
Rot. Bonds13

About ethyl 2-(2-acetyloxybutanoyl)decanoate

ethyl 2-(2-acetyloxybutanoyl)decanoate (PubChem CID 134867753) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is ethyl 2-(2-acetyloxybutanoyl)decanoate.

Molecular Properties

Compound Nameethyl 2-(2-acetyloxybutanoyl)decanoate
PubChem CID134867753
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Nameethyl 2-(2-acetyloxybutanoyl)decanoate
SMILESCCCCCCCCC(C(=O)OCC)C(=O)C(CC)OC(C)=O
InChIInChI=1S/C18H32O5/c1-5-8-9-10-11-12-13-15(18(21)22-7-3)17(20)16(6-2)23-14(4)19/h15-16H,5-13H2,1-4H3
InChIKeyDUXBOEXQWWUXHO-UHFFFAOYSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tridecyl Stearoyl Stearate
CID 87208535
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 163073103
[(4R,5R,6R,8R)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 163073104
Agn-PC-0ncilo
CID 10901620
Octanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 98314
Decanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 106710
Diethyl (3-ethyl-1-ethoxy-2-oxoheptyl)propanedioate
CID 45382055
Diethyl 2-butyl-3-oxobutanedioate
CID 251159
2-Carbethoxycyclopentadecanone
CID 12611313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyloxybutanoyl)decanoate?
The IUPAC name of ethyl 2-(2-acetyloxybutanoyl)decanoate (CID 134867753) is ethyl 2-(2-acetyloxybutanoyl)decanoate.
What is the SMILES notation for ethyl 2-(2-acetyloxybutanoyl)decanoate?
The canonical SMILES for ethyl 2-(2-acetyloxybutanoyl)decanoate is CCCCCCCCC(C(=O)OCC)C(=O)C(CC)OC(C)=O.
What is the InChIKey of ethyl 2-(2-acetyloxybutanoyl)decanoate?
The InChIKey is DUXBOEXQWWUXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-5-8-9-10-11-12-13-15(18(21)22-7-3)17(20)16(6-2)23-14(4)19/h15-16H,5-13H2,1-4H3.
What are the key properties of ethyl 2-(2-acetyloxybutanoyl)decanoate?
ethyl 2-(2-acetyloxybutanoyl)decanoate has a molecular weight of 328.45 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyloxybutanoyl)decanoate is sourced from PubChem (CID 134867753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).