dibutyl 2-butyl-2-propan-2-ylpropanedioate

C18H34O4 — CID 57179472

IUPACdibutyl 2-butyl-2-propan-2-ylpropanedioate
SMILESCCCCOC(=O)C(CCCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C18H34O4/c1-6-9-12-18(15(4)5,16(19)21-13-10-7-2)17(20)22-14-11-8-3/h15H,6-14H2,1-5H3
InChIKeyWTEOGIMDWACSFH-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.51
Rot. Bonds12

About dibutyl 2-butyl-2-propan-2-ylpropanedioate

dibutyl 2-butyl-2-propan-2-ylpropanedioate (PubChem CID 57179472) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dibutyl 2-butyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-butyl-2-propan-2-ylpropanedioate
PubChem CID57179472
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedibutyl 2-butyl-2-propan-2-ylpropanedioate
SMILESCCCCOC(=O)C(CCCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C18H34O4/c1-6-9-12-18(15(4)5,16(19)21-13-10-7-2)17(20)22-14-11-8-3/h15H,6-14H2,1-5H3
InChIKeyWTEOGIMDWACSFH-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid
CID 173483073
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
CID 156801074
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate
CID 141106294
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-butyl-2-propan-2-ylpropanedioate?
The IUPAC name of dibutyl 2-butyl-2-propan-2-ylpropanedioate (CID 57179472) is dibutyl 2-butyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for dibutyl 2-butyl-2-propan-2-ylpropanedioate?
The canonical SMILES for dibutyl 2-butyl-2-propan-2-ylpropanedioate is CCCCOC(=O)C(CCCC)(C(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl 2-butyl-2-propan-2-ylpropanedioate?
The InChIKey is WTEOGIMDWACSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-6-9-12-18(15(4)5,16(19)21-13-10-7-2)17(20)22-14-11-8-3/h15H,6-14H2,1-5H3.
What are the key properties of dibutyl 2-butyl-2-propan-2-ylpropanedioate?
dibutyl 2-butyl-2-propan-2-ylpropanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-butyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 57179472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).