1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate

C27H53NO5 — CID 175624907

IUPAC1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OCC(O)CN(C)C
InChIInChI=1S/C27H53NO5/c1-5-7-9-11-12-13-15-19-25(18-14-10-8-6-2)33-27(31)21-17-16-20-26(30)32-23-24(29)22-28(3)4/h24-25,29H,5-23H2,1-4H3
InChIKeyIYFRBFJRGKDAKJ-UHFFFAOYSA-N
MW471.72 g/mol
LogP6.04
Rot. Bonds23

About 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate

1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate (PubChem CID 175624907) has the molecular formula C27H53NO5 and a molecular weight of 471.72 g/mol. Its IUPAC name is 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate.

Molecular Properties

Compound Name1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate
PubChem CID175624907
Molecular FormulaC27H53NO5
Molecular Weight471.72 g/mol
Exact Mass471.39
IUPAC Name1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OCC(O)CN(C)C
InChIInChI=1S/C27H53NO5/c1-5-7-9-11-12-13-15-19-25(18-14-10-8-6-2)33-27(31)21-17-16-20-26(30)32-23-24(29)22-28(3)4/h24-25,29H,5-23H2,1-4H3
InChIKeyIYFRBFJRGKDAKJ-UHFFFAOYSA-N
XLogP6.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate
CID 175624897
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate?
The IUPAC name of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate (CID 175624907) is 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate.
What is the SMILES notation for 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate?
The canonical SMILES for 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate is CCCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OCC(O)CN(C)C.
What is the InChIKey of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate?
The InChIKey is IYFRBFJRGKDAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO5/c1-5-7-9-11-12-13-15-19-25(18-14-10-8-6-2)33-27(31)21-17-16-20-26(30)32-23-24(29)22-28(3)4/h24-25,29H,5-23H2,1-4H3.
What are the key properties of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate?
1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate has a molecular weight of 471.72 g/mol, XLogP of 6.04, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate is sourced from PubChem (CID 175624907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).