4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate

C36H69NO5 — CID 141442564

IUPAC4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
SMILESCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C36H69NO5/c1-4-7-10-13-16-18-20-22-25-27-30-41-35(39)32-33(36(40)42-31-28-24-15-12-9-6-3)37-34(38)29-26-23-21-19-17-14-11-8-5-2/h33H,4-32H2,1-3H3,(H,37,38)/t33-/m0/s1
InChIKeyCZNKEBBJFMJPRP-XIFFEERXSA-N
MW595.95 g/mol
LogP10.15
Rot. Bonds32

About 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate

4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate (PubChem CID 141442564) has the molecular formula C36H69NO5 and a molecular weight of 595.95 g/mol. Its IUPAC name is 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate.

Molecular Properties

Compound Name4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
PubChem CID141442564
Molecular FormulaC36H69NO5
Molecular Weight595.95 g/mol
Exact Mass595.52
IUPAC Name4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
SMILESCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C36H69NO5/c1-4-7-10-13-16-18-20-22-25-27-30-41-35(39)32-33(36(40)42-31-28-24-15-12-9-6-3)37-34(38)29-26-23-21-19-17-14-11-8-5-2/h33H,4-32H2,1-3H3,(H,37,38)/t33-/m0/s1
InChIKeyCZNKEBBJFMJPRP-XIFFEERXSA-N
XLogP10.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319

Frequently Asked Questions

What is the IUPAC name of 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate?
The IUPAC name of 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate (CID 141442564) is 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate.
What is the SMILES notation for 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate?
The canonical SMILES for 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate is CCCCCCCCCCCCOC(=O)C[C@H](NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate?
The InChIKey is CZNKEBBJFMJPRP-XIFFEERXSA-N. The full InChI is InChI=1S/C36H69NO5/c1-4-7-10-13-16-18-20-22-25-27-30-41-35(39)32-33(36(40)42-31-28-24-15-12-9-6-3)37-34(38)29-26-23-21-19-17-14-11-8-5-2/h33H,4-32H2,1-3H3,(H,37,38)/t33-/m0/s1.
What are the key properties of 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate?
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate has a molecular weight of 595.95 g/mol, XLogP of 10.15, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate is sourced from PubChem (CID 141442564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).