1-O-acetyl 10-O-ethyl 2-ethyldecanedioate

C16H28O5 — CID 87730232

IUPAC1-O-acetyl 10-O-ethyl 2-ethyldecanedioate
SMILESCCOC(=O)CCCCCCCC(CC)C(=O)OC(C)=O
InChIInChI=1S/C16H28O5/c1-4-14(16(19)21-13(3)17)11-9-7-6-8-10-12-15(18)20-5-2/h14H,4-12H2,1-3H3
InChIKeyKPIDPGOSKYNFRR-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.40
Rot. Bonds11

About 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate

1-O-acetyl 10-O-ethyl 2-ethyldecanedioate (PubChem CID 87730232) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate.

Molecular Properties

Compound Name1-O-acetyl 10-O-ethyl 2-ethyldecanedioate
PubChem CID87730232
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name1-O-acetyl 10-O-ethyl 2-ethyldecanedioate
SMILESCCOC(=O)CCCCCCCC(CC)C(=O)OC(C)=O
InChIInChI=1S/C16H28O5/c1-4-14(16(19)21-13(3)17)11-9-7-6-8-10-12-15(18)20-5-2/h14H,4-12H2,1-3H3
InChIKeyKPIDPGOSKYNFRR-UHFFFAOYSA-N
XLogP3.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.40
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

ethyl 6-hydroxyhexanoate;2-ethyl-6-hydroxyhexanoic acid
CID 87401708
diethyl icosanedioate
CID 5058538
ethyl 17-methyloctadecanoate
CID 122524767
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-ethylnonanedioate
CID 87129030
ethyl 14-sulfanylhexadecanoate
CID 91072671
dibutyl 2-ethylnonadecanedioate
CID 87116783
diethyl hexanedioate
CID 160747628
ethyl 8,8-dichlorooctanoate
CID 141168236
diethyl 2-(bromomethyl)heptanedioate
CID 131852728
ethyl 2-ethyldocosanoate
CID 175304380
dioctyl 2-ethylpentadecanedioate
CID 87116486

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate?
The IUPAC name of 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate (CID 87730232) is 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate.
What is the SMILES notation for 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate?
The canonical SMILES for 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate is CCOC(=O)CCCCCCCC(CC)C(=O)OC(C)=O.
What is the InChIKey of 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate?
The InChIKey is KPIDPGOSKYNFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-14(16(19)21-13(3)17)11-9-7-6-8-10-12-15(18)20-5-2/h14H,4-12H2,1-3H3.
What are the key properties of 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate?
1-O-acetyl 10-O-ethyl 2-ethyldecanedioate has a molecular weight of 300.40 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 10-O-ethyl 2-ethyldecanedioate is sourced from PubChem (CID 87730232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).