diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate

C24H47NO5 — CID 20563076

IUPACdiethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
SMILESCCCCCCCC(C)(O)CCNC(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H47NO5/c1-5-8-9-12-15-18-24(4,28)19-20-25-21(23(27)30-7-3)16-13-10-11-14-17-22(26)29-6-2/h21,25,28H,5-20H2,1-4H3
InChIKeyCULIDVSGNHAAST-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.91
Rot. Bonds20

About diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate

diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate (PubChem CID 20563076) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
PubChem CID20563076
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Namediethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
SMILESCCCCCCCC(C)(O)CCNC(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H47NO5/c1-5-8-9-12-15-18-24(4,28)19-20-25-21(23(27)30-7-3)16-13-10-11-14-17-22(26)29-6-2/h21,25,28H,5-20H2,1-4H3
InChIKeyCULIDVSGNHAAST-UHFFFAOYSA-N
XLogP4.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
CID 20531207
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 6-(2-methylpentadecan-2-ylamino)hexanoate
CID 20571657
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl 9,10-dimethylhexadecanoate
CID 71392798

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate?
The IUPAC name of diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate (CID 20563076) is diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate.
What is the SMILES notation for diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate?
The canonical SMILES for diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate is CCCCCCCC(C)(O)CCNC(CCCCCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate?
The InChIKey is CULIDVSGNHAAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO5/c1-5-8-9-12-15-18-24(4,28)19-20-25-21(23(27)30-7-3)16-13-10-11-14-17-22(26)29-6-2/h21,25,28H,5-20H2,1-4H3.
What are the key properties of diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate?
diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate has a molecular weight of 429.64 g/mol, XLogP of 4.91, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate is sourced from PubChem (CID 20563076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).