10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one

C25H46O6 — CID 59475980

IUPAC10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one
SMILESCCCCCC1OC(C(CCCCCCCC(C)=O)OCC2COC(C)(C)O2)CC1O
InChIInChI=1S/C25H46O6/c1-5-6-10-14-22-21(27)16-24(30-22)23(15-12-9-7-8-11-13-19(2)26)28-17-20-18-29-25(3,4)31-20/h20-24,27H,5-18H2,1-4H3
InChIKeyAGJZVGHRPMCKSB-UHFFFAOYSA-N
MW442.64 g/mol
LogP4.94
Rot. Bonds16

About 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one

10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one (PubChem CID 59475980) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one.

Molecular Properties

Compound Name10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one
PubChem CID59475980
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one
SMILESCCCCCC1OC(C(CCCCCCCC(C)=O)OCC2COC(C)(C)O2)CC1O
InChIInChI=1S/C25H46O6/c1-5-6-10-14-22-21(27)16-24(30-22)23(15-12-9-7-8-11-13-19(2)26)28-17-20-18-29-25(3,4)31-20/h20-24,27H,5-18H2,1-4H3
InChIKeyAGJZVGHRPMCKSB-UHFFFAOYSA-N
XLogP4.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one?
The IUPAC name of 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one (CID 59475980) is 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one.
What is the SMILES notation for 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one?
The canonical SMILES for 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one is CCCCCC1OC(C(CCCCCCCC(C)=O)OCC2COC(C)(C)O2)CC1O.
What is the InChIKey of 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one?
The InChIKey is AGJZVGHRPMCKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-5-6-10-14-22-21(27)16-24(30-22)23(15-12-9-7-8-11-13-19(2)26)28-17-20-18-29-25(3,4)31-20/h20-24,27H,5-18H2,1-4H3.
What are the key properties of 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one?
10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one has a molecular weight of 442.64 g/mol, XLogP of 4.94, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-10-(4-hydroxy-5-pentyloxolan-2-yl)decan-2-one is sourced from PubChem (CID 59475980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).