1-(4-methyloxan-4-yl)hexadecan-1-one

C22H42O2 — CID 142775904

IUPAC1-(4-methyloxan-4-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1(C)CCOCC1
InChIInChI=1S/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)22(2)17-19-24-20-18-22/h3-20H2,1-2H3
InChIKeyKPXMVXUCUFPDQK-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.85
Rot. Bonds15

About 1-(4-methyloxan-4-yl)hexadecan-1-one

1-(4-methyloxan-4-yl)hexadecan-1-one (PubChem CID 142775904) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 1-(4-methyloxan-4-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(4-methyloxan-4-yl)hexadecan-1-one
PubChem CID142775904
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name1-(4-methyloxan-4-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1(C)CCOCC1
InChIInChI=1S/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)22(2)17-19-24-20-18-22/h3-20H2,1-2H3
InChIKeyKPXMVXUCUFPDQK-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.85
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-[4-(aminomethyl)oxan-4-yl]octan-1-one
CID 116603025
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(3-methylpiperidin-3-yl)heptan-1-one
CID 116569464
1-(4-methylpiperidin-4-yl)pentan-1-one
CID 116567515
1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylnonanamide
CID 114951680
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyloctanamide
CID 114951490
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729
1-(1-aminocyclobutyl)octan-1-one
CID 116598372
1-(1-ethylcyclopentyl)heptan-1-one
CID 114966682
1-(4-ethylpiperidin-4-yl)octan-1-one
CID 116567975
hexanoic acid;oxirane
CID 159231946

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyloxan-4-yl)hexadecan-1-one?
The IUPAC name of 1-(4-methyloxan-4-yl)hexadecan-1-one (CID 142775904) is 1-(4-methyloxan-4-yl)hexadecan-1-one.
What is the SMILES notation for 1-(4-methyloxan-4-yl)hexadecan-1-one?
The canonical SMILES for 1-(4-methyloxan-4-yl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)C1(C)CCOCC1.
What is the InChIKey of 1-(4-methyloxan-4-yl)hexadecan-1-one?
The InChIKey is KPXMVXUCUFPDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)22(2)17-19-24-20-18-22/h3-20H2,1-2H3.
What are the key properties of 1-(4-methyloxan-4-yl)hexadecan-1-one?
1-(4-methyloxan-4-yl)hexadecan-1-one has a molecular weight of 338.58 g/mol, XLogP of 6.85, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyloxan-4-yl)hexadecan-1-one is sourced from PubChem (CID 142775904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).