(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione

C16H26O6 — CID 140684233

IUPAC(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione
SMILESCC(C)CCCCCC1(O)OC(=O)/C=C\C(=O)OC1CCO
InChIInChI=1S/C16H26O6/c1-12(2)6-4-3-5-10-16(20)13(9-11-17)21-14(18)7-8-15(19)22-16/h7-8,12-13,17,20H,3-6,9-11H2,1-2H3/b8-7-
InChIKeyIXYCQIMJVCUGEL-FPLPWBNLSA-N
MW314.38 g/mol
LogP1.69
Rot. Bonds8

About (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione

(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione (PubChem CID 140684233) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione.

Molecular Properties

Compound Name(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione
PubChem CID140684233
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione
SMILESCC(C)CCCCCC1(O)OC(=O)/C=C\C(=O)OC1CCO
InChIInChI=1S/C16H26O6/c1-12(2)6-4-3-5-10-16(20)13(9-11-17)21-14(18)7-8-15(19)22-16/h7-8,12-13,17,20H,3-6,9-11H2,1-2H3/b8-7-
InChIKeyIXYCQIMJVCUGEL-FPLPWBNLSA-N
XLogP1.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629697
1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629713
(2R)-2-[(6S,7S)-7-hydroxy-6-methyloctyl]-2H-furan-5-one
CID 100582847
1-(6-methylheptyl)cyclopropan-1-ol
CID 118959166
2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione
CID 142473264
16-methylheptadecan-1-ol;titanium
CID 151630620
CID 172760633
CID 172760633
alumane;6-methylheptan-1-ol
CID 174615736
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146606
2,6,10,15,19,23-hexamethyltetracosane;16-methylheptadecan-1-ol
CID 174818152
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione?
The IUPAC name of (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione (CID 140684233) is (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione.
What is the SMILES notation for (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione?
The canonical SMILES for (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione is CC(C)CCCCCC1(O)OC(=O)/C=C\C(=O)OC1CCO.
What is the InChIKey of (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione?
The InChIKey is IXYCQIMJVCUGEL-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H26O6/c1-12(2)6-4-3-5-10-16(20)13(9-11-17)21-14(18)7-8-15(19)22-16/h7-8,12-13,17,20H,3-6,9-11H2,1-2H3/b8-7-.
What are the key properties of (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione?
(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione has a molecular weight of 314.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione is sourced from PubChem (CID 140684233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).