bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate

C20H30O6 — CID 54557421

IUPACbis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate
SMILESCC12CCCCC1(OC(=O)CCCCC(=O)OC13CCCCC1(C)O3)O2
InChIInChI=1S/C20H30O6/c1-17-11-5-7-13-19(17,25-17)23-15(21)9-3-4-10-16(22)24-20-14-8-6-12-18(20,2)26-20/h3-14H2,1-2H3
InChIKeyZODIPKKCCQSXCH-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.75
Rot. Bonds7

About bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate

bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate (PubChem CID 54557421) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate.

Molecular Properties

Compound Namebis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate
PubChem CID54557421
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namebis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate
SMILESCC12CCCCC1(OC(=O)CCCCC(=O)OC13CCCCC1(C)O3)O2
InChIInChI=1S/C20H30O6/c1-17-11-5-7-13-19(17,25-17)23-15(21)9-3-4-10-16(22)24-20-14-8-6-12-18(20,2)26-20/h3-14H2,1-2H3
InChIKeyZODIPKKCCQSXCH-UHFFFAOYSA-N
XLogP3.75
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
(1-ethylcyclopentyl) pentanoate
CID 123172403
(2-methyl-1,3-dioxan-2-yl) nonanoate
CID 177076090
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
(2-silyloxan-2-yl) dodecanoate
CID 174613847
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 69279413
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
CID 147929814
(1-octylcyclopropyl) octanoate
CID 21488075
(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate
CID 118385487

Frequently Asked Questions

What is the IUPAC name of bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate?
The IUPAC name of bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate (CID 54557421) is bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate.
What is the SMILES notation for bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate?
The canonical SMILES for bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate is CC12CCCCC1(OC(=O)CCCCC(=O)OC13CCCCC1(C)O3)O2.
What is the InChIKey of bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate?
The InChIKey is ZODIPKKCCQSXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-17-11-5-7-13-19(17,25-17)23-15(21)9-3-4-10-16(22)24-20-14-8-6-12-18(20,2)26-20/h3-14H2,1-2H3.
What are the key properties of bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate?
bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate has a molecular weight of 366.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl) hexanedioate is sourced from PubChem (CID 54557421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).