1-propoxyhenicosan-4-one

C24H48O2 — CID 157232243

IUPAC1-propoxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCOCCC
InChIInChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(25)21-19-23-26-22-4-2/h3-23H2,1-2H3
InChIKeyPUASJTZRYHLGFW-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.02
Rot. Bonds22

About 1-propoxyhenicosan-4-one

1-propoxyhenicosan-4-one (PubChem CID 157232243) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 1-propoxyhenicosan-4-one.

Molecular Properties

Compound Name1-propoxyhenicosan-4-one
PubChem CID157232243
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name1-propoxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCOCCC
InChIInChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(25)21-19-23-26-22-4-2/h3-23H2,1-2H3
InChIKeyPUASJTZRYHLGFW-UHFFFAOYSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
1-(2-oxopropoxy)decan-4-one
CID 158938156
2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid
CID 91516284
nonatriacontane-8,29-dione
CID 150237018
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
1-hexoxyundecan-2-one
CID 57063853

Frequently Asked Questions

What is the IUPAC name of 1-propoxyhenicosan-4-one?
The IUPAC name of 1-propoxyhenicosan-4-one (CID 157232243) is 1-propoxyhenicosan-4-one.
What is the SMILES notation for 1-propoxyhenicosan-4-one?
The canonical SMILES for 1-propoxyhenicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)CCCOCCC.
What is the InChIKey of 1-propoxyhenicosan-4-one?
The InChIKey is PUASJTZRYHLGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(25)21-19-23-26-22-4-2/h3-23H2,1-2H3.
What are the key properties of 1-propoxyhenicosan-4-one?
1-propoxyhenicosan-4-one has a molecular weight of 368.65 g/mol, XLogP of 8.02, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyhenicosan-4-one is sourced from PubChem (CID 157232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).