1-hexadecoxypropan-2-one

C19H38O2 — CID 15701879

IUPAC1-hexadecoxypropan-2-one
SMILESCCCCCCCCCCCCCCCCOCC(C)=O
InChIInChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20/h3-18H2,1-2H3
InChIKeyFHRLYTKGFVFWMF-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.07
Rot. Bonds17

About 1-hexadecoxypropan-2-one

1-hexadecoxypropan-2-one (PubChem CID 15701879) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 1-hexadecoxypropan-2-one.

Molecular Properties

Compound Name1-hexadecoxypropan-2-one
PubChem CID15701879
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name1-hexadecoxypropan-2-one
SMILESCCCCCCCCCCCCCCCCOCC(C)=O
InChIInChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20/h3-18H2,1-2H3
InChIKeyFHRLYTKGFVFWMF-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.07
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-(2-oxopropoxy)decan-4-one
CID 158938156
2-pentadecoxyacetic acid
CID 19866534
2-tridecoxyacetamide
CID 54483018
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
4-nonoxybutan-2-one
CID 175477614
7-hexoxyheptan-2-one
CID 122428493
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-[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-octoxyethoxy)ethoxy]acetamide
CID 57274402
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
1-hexoxyundecan-2-one
CID 57063853

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxypropan-2-one?
The IUPAC name of 1-hexadecoxypropan-2-one (CID 15701879) is 1-hexadecoxypropan-2-one.
What is the SMILES notation for 1-hexadecoxypropan-2-one?
The canonical SMILES for 1-hexadecoxypropan-2-one is CCCCCCCCCCCCCCCCOCC(C)=O.
What is the InChIKey of 1-hexadecoxypropan-2-one?
The InChIKey is FHRLYTKGFVFWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20/h3-18H2,1-2H3.
What are the key properties of 1-hexadecoxypropan-2-one?
1-hexadecoxypropan-2-one has a molecular weight of 298.51 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxypropan-2-one is sourced from PubChem (CID 15701879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).