bis(1-ethoxycarbonyloxyethyl) hexanedioate

C16H26O10 — CID 87582906

IUPACbis(1-ethoxycarbonyloxyethyl) hexanedioate
SMILESCCOC(=O)OC(C)OC(=O)CCCCC(=O)OC(C)OC(=O)OCC
InChIInChI=1S/C16H26O10/c1-5-21-15(19)25-11(3)23-13(17)9-7-8-10-14(18)24-12(4)26-16(20)22-6-2/h11-12H,5-10H2,1-4H3
InChIKeyVEPXHAQQOJFEQM-UHFFFAOYSA-N
MW378.37 g/mol
LogP2.67
Rot. Bonds11

About bis(1-ethoxycarbonyloxyethyl) hexanedioate

bis(1-ethoxycarbonyloxyethyl) hexanedioate (PubChem CID 87582906) has the molecular formula C16H26O10 and a molecular weight of 378.37 g/mol. Its IUPAC name is bis(1-ethoxycarbonyloxyethyl) hexanedioate.

Molecular Properties

Compound Namebis(1-ethoxycarbonyloxyethyl) hexanedioate
PubChem CID87582906
Molecular FormulaC16H26O10
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Namebis(1-ethoxycarbonyloxyethyl) hexanedioate
SMILESCCOC(=O)OC(C)OC(=O)CCCCC(=O)OC(C)OC(=O)OCC
InChIInChI=1S/C16H26O10/c1-5-21-15(19)25-11(3)23-13(17)9-7-8-10-14(18)24-12(4)26-16(20)22-6-2/h11-12H,5-10H2,1-4H3
InChIKeyVEPXHAQQOJFEQM-UHFFFAOYSA-N
XLogP2.67
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.67
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'}

Analyze bis(1-ethoxycarbonyloxyethyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-methoxycarbonyloxyethyl) nonanedioate
CID 91318095
bis(1-ethoxyethyl) decanedioate
CID 87368848
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
1-acetyloxyethyl hexadecanoate
CID 165389523
diethyl hexanedioate
CID 160747628
dibutan-2-yl octanedioate
CID 593779
bis(ethoxycarbonyl) octanedioate
CID 175404466
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
diethyl icosanedioate
CID 5058538
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720
1-methoxyethyl hexadecanoate
CID 20514386
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476

Frequently Asked Questions

What is the IUPAC name of bis(1-ethoxycarbonyloxyethyl) hexanedioate?
The IUPAC name of bis(1-ethoxycarbonyloxyethyl) hexanedioate (CID 87582906) is bis(1-ethoxycarbonyloxyethyl) hexanedioate.
What is the SMILES notation for bis(1-ethoxycarbonyloxyethyl) hexanedioate?
The canonical SMILES for bis(1-ethoxycarbonyloxyethyl) hexanedioate is CCOC(=O)OC(C)OC(=O)CCCCC(=O)OC(C)OC(=O)OCC.
What is the InChIKey of bis(1-ethoxycarbonyloxyethyl) hexanedioate?
The InChIKey is VEPXHAQQOJFEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O10/c1-5-21-15(19)25-11(3)23-13(17)9-7-8-10-14(18)24-12(4)26-16(20)22-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(1-ethoxycarbonyloxyethyl) hexanedioate?
bis(1-ethoxycarbonyloxyethyl) hexanedioate has a molecular weight of 378.37 g/mol, XLogP of 2.67, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethoxycarbonyloxyethyl) hexanedioate is sourced from PubChem (CID 87582906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).