dibutyl 2-dodecylbutanedioate

C24H46O4 — CID 22733711

IUPACdibutyl 2-dodecylbutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C24H46O4/c1-4-7-10-11-12-13-14-15-16-17-18-22(24(26)28-20-9-6-3)21-23(25)27-19-8-5-2/h22H,4-21H2,1-3H3
InChIKeyPLGGSEZFWVZNBC-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds20

About dibutyl 2-dodecylbutanedioate

dibutyl 2-dodecylbutanedioate (PubChem CID 22733711) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is dibutyl 2-dodecylbutanedioate.

Molecular Properties

Compound Namedibutyl 2-dodecylbutanedioate
PubChem CID22733711
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namedibutyl 2-dodecylbutanedioate
SMILESCCCCCCCCCCCCC(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C24H46O4/c1-4-7-10-11-12-13-14-15-16-17-18-22(24(26)28-20-9-6-3)21-23(25)27-19-8-5-2/h22H,4-21H2,1-3H3
InChIKeyPLGGSEZFWVZNBC-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-dodecylbutanedioate?
The IUPAC name of dibutyl 2-dodecylbutanedioate (CID 22733711) is dibutyl 2-dodecylbutanedioate.
What is the SMILES notation for dibutyl 2-dodecylbutanedioate?
The canonical SMILES for dibutyl 2-dodecylbutanedioate is CCCCCCCCCCCCC(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-dodecylbutanedioate?
The InChIKey is PLGGSEZFWVZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-7-10-11-12-13-14-15-16-17-18-22(24(26)28-20-9-6-3)21-23(25)27-19-8-5-2/h22H,4-21H2,1-3H3.
What are the key properties of dibutyl 2-dodecylbutanedioate?
dibutyl 2-dodecylbutanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-dodecylbutanedioate is sourced from PubChem (CID 22733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).