1-ethoxyhexadecan-2-one

C18H36O2 — CID 58991968

IUPAC1-ethoxyhexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)COCC
InChIInChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20-4-2/h3-17H2,1-2H3
InChIKeyCTPYPEFWTMKAKO-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.68
Rot. Bonds16

About 1-ethoxyhexadecan-2-one

1-ethoxyhexadecan-2-one (PubChem CID 58991968) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 1-ethoxyhexadecan-2-one.

Molecular Properties

Compound Name1-ethoxyhexadecan-2-one
PubChem CID58991968
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name1-ethoxyhexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)COCC
InChIInChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20-4-2/h3-17H2,1-2H3
InChIKeyCTPYPEFWTMKAKO-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.68
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-hexoxyundecan-2-one
CID 57063853
1-(2-aminoethoxy)dodecan-2-one
CID 116590896
1-methoxydecan-2-one
CID 10352423
5-chloro-1-ethoxypentan-2-one
CID 79566492
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
2-oxodecyl carbamate
CID 175306770

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyhexadecan-2-one?
The IUPAC name of 1-ethoxyhexadecan-2-one (CID 58991968) is 1-ethoxyhexadecan-2-one.
What is the SMILES notation for 1-ethoxyhexadecan-2-one?
The canonical SMILES for 1-ethoxyhexadecan-2-one is CCCCCCCCCCCCCCC(=O)COCC.
What is the InChIKey of 1-ethoxyhexadecan-2-one?
The InChIKey is CTPYPEFWTMKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-20-4-2/h3-17H2,1-2H3.
What are the key properties of 1-ethoxyhexadecan-2-one?
1-ethoxyhexadecan-2-one has a molecular weight of 284.48 g/mol, XLogP of 5.68, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyhexadecan-2-one is sourced from PubChem (CID 58991968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).