9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one

C20H38O4 — CID 10521277

IUPAC9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one
SMILESCC(=O)CCCCCCCC1OC(C)(C)OC1CCCCCCO
InChIInChI=1S/C20H38O4/c1-17(22)13-9-5-4-6-10-14-18-19(24-20(2,3)23-18)15-11-7-8-12-16-21/h18-19,21H,4-16H2,1-3H3
InChIKeyWJWSXUHLCGGRQD-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.77
Rot. Bonds14

About 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one

9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one (PubChem CID 10521277) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one.

Molecular Properties

Compound Name9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one
PubChem CID10521277
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one
SMILESCC(=O)CCCCCCCC1OC(C)(C)OC1CCCCCCO
InChIInChI=1S/C20H38O4/c1-17(22)13-9-5-4-6-10-14-18-19(24-20(2,3)23-18)15-11-7-8-12-16-21/h18-19,21H,4-16H2,1-3H3
InChIKeyWJWSXUHLCGGRQD-UHFFFAOYSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one
CID 56945213
Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 541241
Ethyl 8-(2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl)octanoate
CID 53321944
2-(2-Pentadecyl-1,3-dioxolan-2-yl)acetic acid
CID 44472826
6-(2,2-Dimethyl-1,3-dioxolan-4-yl)hexan-2-one
CID 69810804
Propylene glycol sebacate
CID 129635164
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
Methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate
CID 59850531
[(2S)-2-(1-hydroxytridecoxy)propyl] dodecanoate
CID 154701123
(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl stearate
CID 13498054
4-Hydroxy-7-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
CID 14258224

Frequently Asked Questions

What is the IUPAC name of 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one?
The IUPAC name of 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one (CID 10521277) is 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one.
What is the SMILES notation for 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one?
The canonical SMILES for 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one is CC(=O)CCCCCCCC1OC(C)(C)OC1CCCCCCO.
What is the InChIKey of 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one?
The InChIKey is WJWSXUHLCGGRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-17(22)13-9-5-4-6-10-14-18-19(24-20(2,3)23-18)15-11-7-8-12-16-21/h18-19,21H,4-16H2,1-3H3.
What are the key properties of 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one?
9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one has a molecular weight of 342.52 g/mol, XLogP of 4.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one is sourced from PubChem (CID 10521277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).