2,3-dioctadecylbutanedioate

C40H76O4-2 — CID 21183582

IUPAC2,3-dioctadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(CCCCCCCCCCCCCCCCCC)C(=O)[O-]
InChIInChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(41)42)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,41,42)(H,43,44)/p-2
InChIKeyLTNTWHDUCTWIPO-UHFFFAOYSA-L
MW621.04 g/mol
LogP11.02
Rot. Bonds37

About 2,3-dioctadecylbutanedioate

2,3-dioctadecylbutanedioate (PubChem CID 21183582) has the molecular formula C40H76O4-2 and a molecular weight of 621.04 g/mol. Its IUPAC name is 2,3-dioctadecylbutanedioate.

Molecular Properties

Compound Name2,3-dioctadecylbutanedioate
PubChem CID21183582
Molecular FormulaC40H76O4-2
Molecular Weight621.04 g/mol
Exact Mass620.58
IUPAC Name2,3-dioctadecylbutanedioate
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(CCCCCCCCCCCCCCCCCC)C(=O)[O-]
InChIInChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(41)42)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,41,42)(H,43,44)/p-2
InChIKeyLTNTWHDUCTWIPO-UHFFFAOYSA-L
XLogP11.02
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.04
LogP ≤ 511.02
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

(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
diazanium;2-hexadecylpropanedioate
CID 156776490
2-hydroxydocosanoate
CID 22361325
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
disodium;2-undecylpropanedioate
CID 139411931
(2S)-2-hydroxyoctadecanoate
CID 21145041
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
lithium;potassium;2-octylpropanedioate
CID 139411809

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctadecylbutanedioate?
The IUPAC name of 2,3-dioctadecylbutanedioate (CID 21183582) is 2,3-dioctadecylbutanedioate.
What is the SMILES notation for 2,3-dioctadecylbutanedioate?
The canonical SMILES for 2,3-dioctadecylbutanedioate is CCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(CCCCCCCCCCCCCCCCCC)C(=O)[O-].
What is the InChIKey of 2,3-dioctadecylbutanedioate?
The InChIKey is LTNTWHDUCTWIPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(41)42)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,41,42)(H,43,44)/p-2.
What are the key properties of 2,3-dioctadecylbutanedioate?
2,3-dioctadecylbutanedioate has a molecular weight of 621.04 g/mol, XLogP of 11.02, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctadecylbutanedioate is sourced from PubChem (CID 21183582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).