heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate

C49H96O7 — CID 168985520

IUPACheptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCOCC(CO)OCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H96O7/c1-5-9-13-17-21-27-35-45(36-28-22-18-14-10-6-2)55-48(51)39-31-25-33-41-53-44-47(43-50)54-42-34-26-32-40-49(52)56-46(37-29-23-19-15-11-7-3)38-30-24-20-16-12-8-4/h45-47,50H,5-44H2,1-4H3
InChIKeyGZYFDIOPJBZJHK-UHFFFAOYSA-N
MW797.30 g/mol
LogP14.33
Rot. Bonds46

About heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate

heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate (PubChem CID 168985520) has the molecular formula C49H96O7 and a molecular weight of 797.30 g/mol. Its IUPAC name is heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
PubChem CID168985520
Molecular FormulaC49H96O7
Molecular Weight797.30 g/mol
Exact Mass796.72
IUPAC Nameheptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCOCC(CO)OCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H96O7/c1-5-9-13-17-21-27-35-45(36-28-22-18-14-10-6-2)55-48(51)39-31-25-33-41-53-44-47(43-50)54-42-34-26-32-40-49(52)56-46(37-29-23-19-15-11-7-3)38-30-24-20-16-12-8-4/h45-47,50H,5-44H2,1-4H3
InChIKeyGZYFDIOPJBZJHK-UHFFFAOYSA-N
XLogP14.33
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.30
LogP ≤ 514.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate with MolForge

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Related Compounds

(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid
CID 168985500
1-hydroxytetradecan-2-yl octanoate
CID 10546211
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
icosan-10-yl decanoate
CID 152733830
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate (CID 168985520) is heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCOCC(CO)OCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate?
The InChIKey is GZYFDIOPJBZJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O7/c1-5-9-13-17-21-27-35-45(36-28-22-18-14-10-6-2)55-48(51)39-31-25-33-41-53-44-47(43-50)54-42-34-26-32-40-49(52)56-46(37-29-23-19-15-11-7-3)38-30-24-20-16-12-8-4/h45-47,50H,5-44H2,1-4H3.
What are the key properties of heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate?
heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate has a molecular weight of 797.30 g/mol, XLogP of 14.33, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate is sourced from PubChem (CID 168985520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).