1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one

C23H44O4 — CID 14204943

IUPAC1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)C1(OC)CCC(OC)O1
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(26-3)20-19-22(25-2)27-23/h22H,4-20H2,1-3H3
InChIKeyBIICJAFPFAYEHG-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.55
Rot. Bonds18

About 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one

1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one (PubChem CID 14204943) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one
PubChem CID14204943
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)C1(OC)CCC(OC)O1
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(26-3)20-19-22(25-2)27-23/h22H,4-20H2,1-3H3
InChIKeyBIICJAFPFAYEHG-UHFFFAOYSA-N
XLogP6.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.55
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

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
2,5-Dimethoxytetrahydrofuryl-3-butanone
CID 44719217
2-Hexadecanone, 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-
CID 537250
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-2-heptadecanone
CID 538731
1,1-Diethoxyoctan-2-one
CID 10680251
1-(2,5-Dimethoxyoxolan-2-yl)pentan-1-one
CID 15721336
1-(2,5-Dimethoxyoxolan-2-yl)heptan-1-one
CID 15721337
1-(2,5-Dimethoxyoxolan-2-yl)nonan-1-one
CID 15721338
1-(2,5-Dimethoxyoxolan-2-yl)tridecan-1-one
CID 15721340
1-(2,5-Dimethoxyoxolan-2-yl)pentadecan-1-one
CID 15721341
2-Methoxy-2-methyl-5-undecyloxolan-3-one
CID 85405640
(1-Octadecanoyloxy-2-oxopropyl) octadecanoate
CID 53790509

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one?
The IUPAC name of 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one (CID 14204943) is 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one.
What is the SMILES notation for 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one?
The canonical SMILES for 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one is CCCCCCCCCCCCCCCCC(=O)C1(OC)CCC(OC)O1.
What is the InChIKey of 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one?
The InChIKey is BIICJAFPFAYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)23(26-3)20-19-22(25-2)27-23/h22H,4-20H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one?
1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one has a molecular weight of 384.60 g/mol, XLogP of 6.55, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyoxolan-2-yl)heptadecan-1-one is sourced from PubChem (CID 14204943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).