bis(1-methoxycarbonyloxyethyl) nonanedioate

C17H28O10 — CID 91318095

IUPACbis(1-methoxycarbonyloxyethyl) nonanedioate
SMILESCOC(=O)OC(C)OC(=O)CCCCCCCC(=O)OC(C)OC(=O)OC
InChIInChI=1S/C17H28O10/c1-12(26-16(20)22-3)24-14(18)10-8-6-5-7-9-11-15(19)25-13(2)27-17(21)23-4/h12-13H,5-11H2,1-4H3
InChIKeyGUVCTGDBMYAGLD-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.06
Rot. Bonds12

About bis(1-methoxycarbonyloxyethyl) nonanedioate

bis(1-methoxycarbonyloxyethyl) nonanedioate (PubChem CID 91318095) has the molecular formula C17H28O10 and a molecular weight of 392.40 g/mol. Its IUPAC name is bis(1-methoxycarbonyloxyethyl) nonanedioate.

Molecular Properties

Compound Namebis(1-methoxycarbonyloxyethyl) nonanedioate
PubChem CID91318095
Molecular FormulaC17H28O10
Molecular Weight392.40 g/mol
Exact Mass392.17
IUPAC Namebis(1-methoxycarbonyloxyethyl) nonanedioate
SMILESCOC(=O)OC(C)OC(=O)CCCCCCCC(=O)OC(C)OC(=O)OC
InChIInChI=1S/C17H28O10/c1-12(26-16(20)22-3)24-14(18)10-8-6-5-7-9-11-15(19)25-13(2)27-17(21)23-4/h12-13H,5-11H2,1-4H3
InChIKeyGUVCTGDBMYAGLD-UHFFFAOYSA-N
XLogP3.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
1-methoxyethyl hexadecanoate
CID 20514386
bis(1-ethoxyethyl) decanedioate
CID 87368848
1-acetyloxyethyl hexadecanoate
CID 165389523
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
dibutan-2-yl octanedioate
CID 593779
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
6-(1-methoxyethoxy)-6-oxohexanoic acid
CID 87368895
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110

Frequently Asked Questions

What is the IUPAC name of bis(1-methoxycarbonyloxyethyl) nonanedioate?
The IUPAC name of bis(1-methoxycarbonyloxyethyl) nonanedioate (CID 91318095) is bis(1-methoxycarbonyloxyethyl) nonanedioate.
What is the SMILES notation for bis(1-methoxycarbonyloxyethyl) nonanedioate?
The canonical SMILES for bis(1-methoxycarbonyloxyethyl) nonanedioate is COC(=O)OC(C)OC(=O)CCCCCCCC(=O)OC(C)OC(=O)OC.
What is the InChIKey of bis(1-methoxycarbonyloxyethyl) nonanedioate?
The InChIKey is GUVCTGDBMYAGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O10/c1-12(26-16(20)22-3)24-14(18)10-8-6-5-7-9-11-15(19)25-13(2)27-17(21)23-4/h12-13H,5-11H2,1-4H3.
What are the key properties of bis(1-methoxycarbonyloxyethyl) nonanedioate?
bis(1-methoxycarbonyloxyethyl) nonanedioate has a molecular weight of 392.40 g/mol, XLogP of 3.06, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxycarbonyloxyethyl) nonanedioate is sourced from PubChem (CID 91318095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).