1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate

C21H36O6 — CID 88543548

IUPAC1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate
SMILESCCC(COC(=O)CCCCC(=O)OCC1CCCC(O)C1)CC1OC1C
InChIInChI=1S/C21H36O6/c1-3-16(12-19-15(2)27-19)13-25-20(23)9-4-5-10-21(24)26-14-17-7-6-8-18(22)11-17/h15-19,22H,3-14H2,1-2H3
InChIKeyPPUVHCURWAKUIZ-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.39
Rot. Bonds12

About 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate

1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate (PubChem CID 88543548) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate.

Molecular Properties

Compound Name1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate
PubChem CID88543548
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate
SMILESCCC(COC(=O)CCCCC(=O)OCC1CCCC(O)C1)CC1OC1C
InChIInChI=1S/C21H36O6/c1-3-16(12-19-15(2)27-19)13-25-20(23)9-4-5-10-21(24)26-14-17-7-6-8-18(22)11-17/h15-19,22H,3-14H2,1-2H3
InChIKeyPPUVHCURWAKUIZ-UHFFFAOYSA-N
XLogP3.39
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate with MolForge

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate
CID 118214260
(3-hydroxycyclohexyl)methyl propanoate
CID 89020573
6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
CID 154981056
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate
CID 71121343
cyclobutylmethyl octanoate
CID 176885511
3-(cyclobutylmethyl)-4-nonanoyloxybutanoic acid
CID 176969552
cycloheptylmethyl hexanoate
CID 54549126
(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
CID 89208121
cycloheptylmethyl tridecanoate
CID 54548120
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate?
The IUPAC name of 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate (CID 88543548) is 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate.
What is the SMILES notation for 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate?
The canonical SMILES for 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate is CCC(COC(=O)CCCCC(=O)OCC1CCCC(O)C1)CC1OC1C.
What is the InChIKey of 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate?
The InChIKey is PPUVHCURWAKUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-16(12-19-15(2)27-19)13-25-20(23)9-4-5-10-21(24)26-14-17-7-6-8-18(22)11-17/h15-19,22H,3-14H2,1-2H3.
What are the key properties of 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate?
1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate has a molecular weight of 384.51 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate is sourced from PubChem (CID 88543548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).