3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione

C21H36O5 — CID 57241049

IUPAC3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione
SMILESCCCC(CCC(C)CC)C1C(=O)CC(COC2CCCCO2)OC1=O
InChIInChI=1S/C21H36O5/c1-4-8-16(11-10-15(3)5-2)20-18(22)13-17(26-21(20)23)14-25-19-9-6-7-12-24-19/h15-17,19-20H,4-14H2,1-3H3
InChIKeyZVNWVHHERJLZFF-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.27
Rot. Bonds10

About 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione

3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione (PubChem CID 57241049) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione
PubChem CID57241049
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione
SMILESCCCC(CCC(C)CC)C1C(=O)CC(COC2CCCCO2)OC1=O
InChIInChI=1S/C21H36O5/c1-4-8-16(11-10-15(3)5-2)20-18(22)13-17(26-21(20)23)14-25-19-9-6-7-12-24-19/h15-17,19-20H,4-14H2,1-3H3
InChIKeyZVNWVHHERJLZFF-UHFFFAOYSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione with MolForge

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Related Compounds

2-Methyl-3-oxo-5-(tetrahydropyran-2-yloxymethyl)tetradecan-5-olide
CID 57018391
(6R,7S,9R,11R,12R,13S)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R)-3-hydroxy-6-methyl-4-(111C)propan-2-yloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 450613
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
CID 46703151
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
(2s,4As,13as)-2,3,3-trimethoxyoctahydro-2h-pyrano[2,3-c]oxacycloundecine-5,11(3h,6h)-dione
CID 129758403
(2s,4As,18as)-2,3,3-trimethoxyhexadecahydro-pyrano[2,3-c]oxacyclohexadecine-5,16-dione
CID 129758447
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
CID 134930823
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951

Frequently Asked Questions

What is the IUPAC name of 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
The IUPAC name of 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione (CID 57241049) is 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione.
What is the SMILES notation for 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
The canonical SMILES for 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione is CCCC(CCC(C)CC)C1C(=O)CC(COC2CCCCO2)OC1=O.
What is the InChIKey of 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
The InChIKey is ZVNWVHHERJLZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-8-16(11-10-15(3)5-2)20-18(22)13-17(26-21(20)23)14-25-19-9-6-7-12-24-19/h15-17,19-20H,4-14H2,1-3H3.
What are the key properties of 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione?
3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione has a molecular weight of 368.51 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methylnonan-4-yl)-6-(oxan-2-yloxymethyl)oxane-2,4-dione is sourced from PubChem (CID 57241049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).