[2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate

C49H84O14 — CID 162985910

IUPAC[2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C49H84O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(54)57-35-42(62-45(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)36-58-49-48(61-41(6)53)47(60-40(5)52)46(59-39(4)51)43(63-49)37-56-38(3)50/h18,20,42-43,46-49H,7-17,19,21-37H2,1-6H3
InChIKeyDIRZERNOENGADW-UHFFFAOYSA-N
MW897.20 g/mol
LogP10.28
Rot. Bonds38

About [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate

[2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate (PubChem CID 162985910) has the molecular formula C49H84O14 and a molecular weight of 897.20 g/mol. Its IUPAC name is [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
PubChem CID162985910
Molecular FormulaC49H84O14
Molecular Weight897.20 g/mol
Exact Mass896.59
IUPAC Name[2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
SMILESCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C49H84O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(54)57-35-42(62-45(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)36-58-49-48(61-41(6)53)47(60-40(5)52)46(59-39(4)51)43(63-49)37-56-38(3)50/h18,20,42-43,46-49H,7-17,19,21-37H2,1-6H3
InChIKeyDIRZERNOENGADW-UHFFFAOYSA-N
XLogP10.28
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.20
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate with MolForge

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Related Compounds

1-18:3-2-16:0-Monogalactosyldiacylglycerol
CID 6475758
(2S)-1,2-Di-O-((9Z,12Z,15Z)-Octadeca-9,12,15-Trienoyl)-3-O-Beta-D-Galactopyranosyl Glycerol
CID 21582567
(2S)-1-Linoleoyl-2-Palmitoyl-3-O-Beta-D-Galactopyranosylglycerol
CID 44593355
1-18:2-2-18:2-Monogalactosyldiacylglycerol
CID 90657255
Sucrose Oleate
CID 6438037
1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol
CID 90659307
(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol
CID 86290020
(2S)-1,2-Di-O-Linolenoyl-3-O-Alpha-Galactopyranosyl-(1->6)-O-Beta-Galactopyranosyl Glycerol
CID 57400365
Raffinose Oleate
CID 86741041
2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate
CID 53354641
1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol
CID 44593354
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
CID 5282287

Frequently Asked Questions

What is the IUPAC name of [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate?
The IUPAC name of [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate (CID 162985910) is [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate.
What is the SMILES notation for [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate?
The canonical SMILES for [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate is CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate?
The InChIKey is DIRZERNOENGADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(54)57-35-42(62-45(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)36-58-49-48(61-41(6)53)47(60-40(5)52)46(59-39(4)51)43(63-49)37-56-38(3)50/h18,20,42-43,46-49H,7-17,19,21-37H2,1-6H3.
What are the key properties of [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate?
[2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate has a molecular weight of 897.20 g/mol, XLogP of 10.28, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate is sourced from PubChem (CID 162985910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).