1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate

C38H73NO6 — CID 170618843

IUPAC1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate
SMILESCCCCCCC(CCC)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OC(CCC)CCCCCC)NCCCC
InChIInChI=1S/C38H73NO6/c1-6-11-14-16-24-33(22-9-4)25-18-19-27-36(40)43-31-34(39-30-13-8-3)32-44-37(41)28-20-21-29-38(42)45-35(23-10-5)26-17-15-12-7-2/h33-35,39H,6-32H2,1-5H3
InChIKeyHSNSVIRRGYOMMN-UHFFFAOYSA-N
MW640.00 g/mol
LogP10.02
Rot. Bonds33

About 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate

1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate (PubChem CID 170618843) has the molecular formula C38H73NO6 and a molecular weight of 640.00 g/mol. Its IUPAC name is 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate.

Molecular Properties

Compound Name1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate
PubChem CID170618843
Molecular FormulaC38H73NO6
Molecular Weight640.00 g/mol
Exact Mass639.54
IUPAC Name1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate
SMILESCCCCCCC(CCC)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OC(CCC)CCCCCC)NCCCC
InChIInChI=1S/C38H73NO6/c1-6-11-14-16-24-33(22-9-4)25-18-19-27-36(40)43-31-34(39-30-13-8-3)32-44-37(41)28-20-21-29-38(42)45-35(23-10-5)26-17-15-12-7-2/h33-35,39H,6-32H2,1-5H3
InChIKeyHSNSVIRRGYOMMN-UHFFFAOYSA-N
XLogP10.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.00
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
1-O-[2-[3-(dimethylamino)propylamino]-3-(8-oxo-8-undecan-3-yloxyoctanoyl)oxypropyl] 8-O-undecan-3-yl octanedioate
CID 170657201
1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
CID 170657145
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
CID 3085849
octan-4-yl octadecanoate
CID 57168711
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate?
The IUPAC name of 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate (CID 170618843) is 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate.
What is the SMILES notation for 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate?
The canonical SMILES for 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate is CCCCCCC(CCC)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OC(CCC)CCCCCC)NCCCC.
What is the InChIKey of 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate?
The InChIKey is HSNSVIRRGYOMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73NO6/c1-6-11-14-16-24-33(22-9-4)25-18-19-27-36(40)43-31-34(39-30-13-8-3)32-44-37(41)28-20-21-29-38(42)45-35(23-10-5)26-17-15-12-7-2/h33-35,39H,6-32H2,1-5H3.
What are the key properties of 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate?
1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate has a molecular weight of 640.00 g/mol, XLogP of 10.02, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(butylamino)-3-(6-propyldodecanoyloxy)propyl] 6-O-decan-4-yl hexanedioate is sourced from PubChem (CID 170618843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).