6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate

C33H63NO7 — CID 175624897

IUPAC6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OC(COC(=O)CCCCCOC)CN(C)C
InChIInChI=1S/C33H63NO7/c1-6-8-10-12-13-16-22-29(21-15-11-9-7-2)40-32(36)24-18-19-25-33(37)41-30(27-34(3)4)28-39-31(35)23-17-14-20-26-38-5/h29-30H,6-28H2,1-5H3
InChIKeyVNEXURUSFWULBI-UHFFFAOYSA-N
MW585.87 g/mol
LogP7.40
Rot. Bonds29

About 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate

6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate (PubChem CID 175624897) has the molecular formula C33H63NO7 and a molecular weight of 585.87 g/mol. Its IUPAC name is 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate.

Molecular Properties

Compound Name6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate
PubChem CID175624897
Molecular FormulaC33H63NO7
Molecular Weight585.87 g/mol
Exact Mass585.46
IUPAC Name6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OC(COC(=O)CCCCCOC)CN(C)C
InChIInChI=1S/C33H63NO7/c1-6-8-10-12-13-16-22-29(21-15-11-9-7-2)40-32(36)24-18-19-25-33(37)41-30(27-34(3)4)28-39-31(35)23-17-14-20-26-38-5/h29-30H,6-28H2,1-5H3
InChIKeyVNEXURUSFWULBI-UHFFFAOYSA-N
XLogP7.40
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate
CID 175624907
[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175624172
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
CID 91732664
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529

Frequently Asked Questions

What is the IUPAC name of 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
The IUPAC name of 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate (CID 175624897) is 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate.
What is the SMILES notation for 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
The canonical SMILES for 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate is CCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OC(COC(=O)CCCCCOC)CN(C)C.
What is the InChIKey of 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
The InChIKey is VNEXURUSFWULBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO7/c1-6-8-10-12-13-16-22-29(21-15-11-9-7-2)40-32(36)24-18-19-25-33(37)41-30(27-34(3)4)28-39-31(35)23-17-14-20-26-38-5/h29-30H,6-28H2,1-5H3.
What are the key properties of 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate has a molecular weight of 585.87 g/mol, XLogP of 7.40, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate is sourced from PubChem (CID 175624897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).