bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate

C30H58O8 — CID 164884967

IUPACbis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate
SMILESCC(C)CCOC(C)(OCCC(C)C)OC(=O)CCCCC(=O)OC(C)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C30H58O8/c1-23(2)15-19-33-29(9,34-20-16-24(3)4)37-27(31)13-11-12-14-28(32)38-30(10,35-21-17-25(5)6)36-22-18-26(7)8/h23-26H,11-22H2,1-10H3
InChIKeyNDRXNOGWGPUECB-UHFFFAOYSA-N
MW546.79 g/mol
LogP7.23
Rot. Bonds23

About bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate

bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate (PubChem CID 164884967) has the molecular formula C30H58O8 and a molecular weight of 546.79 g/mol. Its IUPAC name is bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate
PubChem CID164884967
Molecular FormulaC30H58O8
Molecular Weight546.79 g/mol
Exact Mass546.41
IUPAC Namebis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate
SMILESCC(C)CCOC(C)(OCCC(C)C)OC(=O)CCCCC(=O)OC(C)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C30H58O8/c1-23(2)15-19-33-29(9,34-20-16-24(3)4)37-27(31)13-11-12-14-28(32)38-30(10,35-21-17-25(5)6)36-22-18-26(7)8/h23-26H,11-22H2,1-10H3
InChIKeyNDRXNOGWGPUECB-UHFFFAOYSA-N
XLogP7.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[1,1-bis(3-methylbutoxy)ethyl] 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(3-methylbutyl) tetradecanedioate
CID 87116358
bis(1,1-diethoxyethyl) pentanedioate
CID 20572027
tert-butyl 4-methylpentanoate
CID 14724205
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate
CID 89462582
(2-acetyloxy-5-methylhexan-2-yl) hexanoate
CID 167432296
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
bis(10-methylundecyl) octanedioate
CID 121388088

Frequently Asked Questions

What is the IUPAC name of bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate?
The IUPAC name of bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate (CID 164884967) is bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate.
What is the SMILES notation for bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate?
The canonical SMILES for bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate is CC(C)CCOC(C)(OCCC(C)C)OC(=O)CCCCC(=O)OC(C)(OCCC(C)C)OCCC(C)C.
What is the InChIKey of bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate?
The InChIKey is NDRXNOGWGPUECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O8/c1-23(2)15-19-33-29(9,34-20-16-24(3)4)37-27(31)13-11-12-14-28(32)38-30(10,35-21-17-25(5)6)36-22-18-26(7)8/h23-26H,11-22H2,1-10H3.
What are the key properties of bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate?
bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate has a molecular weight of 546.79 g/mol, XLogP of 7.23, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1-bis(3-methylbutoxy)ethyl] hexanedioate is sourced from PubChem (CID 164884967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).