dibutyl 2-propan-2-yl-3-propylbutanedioate

C18H34O4 — CID 89106585

IUPACdibutyl 2-propan-2-yl-3-propylbutanedioate
SMILESCCCCOC(=O)C(CCC)C(C(=O)OCCCC)C(C)C
InChIInChI=1S/C18H34O4/c1-6-9-12-21-17(19)15(11-8-3)16(14(4)5)18(20)22-13-10-7-2/h14-16H,6-13H2,1-5H3
InChIKeyFBOYDYJZEFGKQK-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.36
Rot. Bonds12

About dibutyl 2-propan-2-yl-3-propylbutanedioate

dibutyl 2-propan-2-yl-3-propylbutanedioate (PubChem CID 89106585) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dibutyl 2-propan-2-yl-3-propylbutanedioate.

Molecular Properties

Compound Namedibutyl 2-propan-2-yl-3-propylbutanedioate
PubChem CID89106585
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedibutyl 2-propan-2-yl-3-propylbutanedioate
SMILESCCCCOC(=O)C(CCC)C(C(=O)OCCCC)C(C)C
InChIInChI=1S/C18H34O4/c1-6-9-12-21-17(19)15(11-8-3)16(14(4)5)18(20)22-13-10-7-2/h14-16H,6-13H2,1-5H3
InChIKeyFBOYDYJZEFGKQK-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
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

butyl 2,3-di(propan-2-yl)hexanoate
CID 151493637
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
dibutyl 2-propan-2-ylhexadecanedioate
CID 87117361
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
CID 142682611
butyl 2-butylhexanoate;stannane
CID 172996715
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
butyl 2-methyloctanoate
CID 54180722
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-propan-2-yl-3-propylbutanedioate?
The IUPAC name of dibutyl 2-propan-2-yl-3-propylbutanedioate (CID 89106585) is dibutyl 2-propan-2-yl-3-propylbutanedioate.
What is the SMILES notation for dibutyl 2-propan-2-yl-3-propylbutanedioate?
The canonical SMILES for dibutyl 2-propan-2-yl-3-propylbutanedioate is CCCCOC(=O)C(CCC)C(C(=O)OCCCC)C(C)C.
What is the InChIKey of dibutyl 2-propan-2-yl-3-propylbutanedioate?
The InChIKey is FBOYDYJZEFGKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-6-9-12-21-17(19)15(11-8-3)16(14(4)5)18(20)22-13-10-7-2/h14-16H,6-13H2,1-5H3.
What are the key properties of dibutyl 2-propan-2-yl-3-propylbutanedioate?
dibutyl 2-propan-2-yl-3-propylbutanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-propan-2-yl-3-propylbutanedioate is sourced from PubChem (CID 89106585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).