bis(3-methylhexan-3-yl) butanedioate

C18H34O4 — CID 22726145

IUPACbis(3-methylhexan-3-yl) butanedioate
SMILESCCCC(C)(CC)OC(=O)CCC(=O)OC(C)(CC)CCC
InChIInChI=1S/C18H34O4/c1-7-13-17(5,9-3)21-15(19)11-12-16(20)22-18(6,10-4)14-8-2/h7-14H2,1-6H3
InChIKeyZVIRJBTVCCUVIV-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.79
Rot. Bonds11

About bis(3-methylhexan-3-yl) butanedioate

bis(3-methylhexan-3-yl) butanedioate (PubChem CID 22726145) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is bis(3-methylhexan-3-yl) butanedioate.

Molecular Properties

Compound Namebis(3-methylhexan-3-yl) butanedioate
PubChem CID22726145
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebis(3-methylhexan-3-yl) butanedioate
SMILESCCCC(C)(CC)OC(=O)CCC(=O)OC(C)(CC)CCC
InChIInChI=1S/C18H34O4/c1-7-13-17(5,9-3)21-15(19)11-12-16(20)22-18(6,10-4)14-8-2/h7-14H2,1-6H3
InChIKeyZVIRJBTVCCUVIV-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(3-methylhexan-3-yl) butanedioate 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-methylpentan-3-yl) butanedioate
CID 141267008
3-methylhexan-3-yl 2-cyanoacetate
CID 73011798
4-methylheptan-4-yl pentanoate
CID 170214074
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
CID 155716432
CID 155716432
3-methylhexan-3-yl prop-2-enoate
CID 87498844
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
4-methylheptan-4-yl acetate
CID 58165665
(2-hexanoyloxy-2-methylbutyl) hexanoate
CID 174924945
9-methylnonadecan-9-yl octadecanoate
CID 87086259

Frequently Asked Questions

What is the IUPAC name of bis(3-methylhexan-3-yl) butanedioate?
The IUPAC name of bis(3-methylhexan-3-yl) butanedioate (CID 22726145) is bis(3-methylhexan-3-yl) butanedioate.
What is the SMILES notation for bis(3-methylhexan-3-yl) butanedioate?
The canonical SMILES for bis(3-methylhexan-3-yl) butanedioate is CCCC(C)(CC)OC(=O)CCC(=O)OC(C)(CC)CCC.
What is the InChIKey of bis(3-methylhexan-3-yl) butanedioate?
The InChIKey is ZVIRJBTVCCUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-7-13-17(5,9-3)21-15(19)11-12-16(20)22-18(6,10-4)14-8-2/h7-14H2,1-6H3.
What are the key properties of bis(3-methylhexan-3-yl) butanedioate?
bis(3-methylhexan-3-yl) butanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylhexan-3-yl) butanedioate is sourced from PubChem (CID 22726145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).