1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one

C22H42O4 — CID 537250

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)COCC1COC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h21H,4-19H2,1-3H3
InChIKeyRTGCOGAUMIJSRT-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.81
Rot. Bonds17

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one (PubChem CID 537250) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one
PubChem CID537250
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)COCC1COC(C)(C)O1
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h21H,4-19H2,1-3H3
InChIKeyRTGCOGAUMIJSRT-UHFFFAOYSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Octadecanoic acid, 1,4-dioxaspiro[4.5]dec-2-ylmethyl ester
CID 57375926
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
1,2-Isopropylidene-3-decanoylglycerol
CID 171586
Methyl 8-[5-(2-acetyloxyoctyl)-1,3-dioxolan-4-yl]octanoate
CID 53317999
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
Decanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 623166
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl Octanoate
CID 11230661
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)hexan-2-one
CID 69810804
Methyl diacetoxystearate
CID 88100800
Stearic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 633404
Dodecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541034

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one (CID 537250) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one is CCCCCCCCCCCCCCC(=O)COCC1COC(C)(C)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one?
The InChIKey is RTGCOGAUMIJSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h21H,4-19H2,1-3H3.
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one has a molecular weight of 370.57 g/mol, XLogP of 5.81, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]hexadecan-2-one is sourced from PubChem (CID 537250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).