1,4-dioctoxybutan-2-one

C20H40O3 — CID 71375550

IUPAC1,4-dioctoxybutan-2-one
SMILESCCCCCCCCOCCC(=O)COCCCCCCCC
InChIInChI=1S/C20H40O3/c1-3-5-7-9-11-13-16-22-18-15-20(21)19-23-17-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyOJJLTKOZBLSXQO-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.70
Rot. Bonds19

About 1,4-dioctoxybutan-2-one

1,4-dioctoxybutan-2-one (PubChem CID 71375550) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1,4-dioctoxybutan-2-one.

Molecular Properties

Compound Name1,4-dioctoxybutan-2-one
PubChem CID71375550
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name1,4-dioctoxybutan-2-one
SMILESCCCCCCCCOCCC(=O)COCCCCCCCC
InChIInChI=1S/C20H40O3/c1-3-5-7-9-11-13-16-22-18-15-20(21)19-23-17-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyOJJLTKOZBLSXQO-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.70
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

1-hexoxyundecan-2-one
CID 57063853
1-hexoxypentan-3-one
CID 88538290
4-nonoxybutan-2-one
CID 175477614
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
2-[2-(2-octoxyethoxy)ethoxy]acetamide
CID 57274402
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
3-dodecoxypropanamide
CID 22235134
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
1-(2-aminoethoxy)dodecan-2-one
CID 116590896
2-octadecoxyacetic acid
CID 4147678

Frequently Asked Questions

What is the IUPAC name of 1,4-dioctoxybutan-2-one?
The IUPAC name of 1,4-dioctoxybutan-2-one (CID 71375550) is 1,4-dioctoxybutan-2-one.
What is the SMILES notation for 1,4-dioctoxybutan-2-one?
The canonical SMILES for 1,4-dioctoxybutan-2-one is CCCCCCCCOCCC(=O)COCCCCCCCC.
What is the InChIKey of 1,4-dioctoxybutan-2-one?
The InChIKey is OJJLTKOZBLSXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-5-7-9-11-13-16-22-18-15-20(21)19-23-17-14-12-10-8-6-4-2/h3-19H2,1-2H3.
What are the key properties of 1,4-dioctoxybutan-2-one?
1,4-dioctoxybutan-2-one has a molecular weight of 328.54 g/mol, XLogP of 5.70, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctoxybutan-2-one is sourced from PubChem (CID 71375550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).