bis(3-methylpentan-3-yl) hexanedioate

C18H34O4 — CID 141267007

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

About bis(3-methylpentan-3-yl) hexanedioate

bis(3-methylpentan-3-yl) hexanedioate (PubChem CID 141267007) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is bis(3-methylpentan-3-yl) hexanedioate.

Molecular Properties

Compound Namebis(3-methylpentan-3-yl) hexanedioate
PubChem CID141267007
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebis(3-methylpentan-3-yl) hexanedioate
SMILESCCC(C)(CC)OC(=O)CCCCC(=O)OC(C)(CC)CC
InChIInChI=1S/C18H34O4/c1-7-17(5,8-2)21-15(19)13-11-12-14-16(20)22-18(6,9-3)10-4/h7-14H2,1-6H3
InChIKeyYIGZCBFLUAIZJV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3-methylpentan-3-yl) butanedioate
CID 141267008
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
(2-hexanoyloxy-2-methylbutyl) hexanoate
CID 174924945
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
9-methylnonadecan-9-yl octadecanoate
CID 87086259
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
4-methylheptan-4-yl pentanoate
CID 170214074
2-[6-(2-carboxybutan-2-yloxy)-6-oxohexanoyl]oxy-2-methylbutanoic acid
CID 87674379
tert-butyl dodecanoate;hydrate
CID 159574999
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661

Frequently Asked Questions

What is the IUPAC name of bis(3-methylpentan-3-yl) hexanedioate?
The IUPAC name of bis(3-methylpentan-3-yl) hexanedioate (CID 141267007) is bis(3-methylpentan-3-yl) hexanedioate.
What is the SMILES notation for bis(3-methylpentan-3-yl) hexanedioate?
The canonical SMILES for bis(3-methylpentan-3-yl) hexanedioate is CCC(C)(CC)OC(=O)CCCCC(=O)OC(C)(CC)CC.
What is the InChIKey of bis(3-methylpentan-3-yl) hexanedioate?
The InChIKey is YIGZCBFLUAIZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-7-17(5,8-2)21-15(19)13-11-12-14-16(20)22-18(6,9-3)10-4/h7-14H2,1-6H3.
What are the key properties of bis(3-methylpentan-3-yl) hexanedioate?
bis(3-methylpentan-3-yl) hexanedioate 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-methylpentan-3-yl) hexanedioate is sourced from PubChem (CID 141267007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).