heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate

C56H106O9 — CID 170008877

IUPACheptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate
SMILESC/C=C\C(=C/C)COCCOCCOCCCCCOCC(COCCCCCCCC(=O)CCC)COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C56H106O9/c1-6-11-13-15-20-27-37-55(38-28-21-16-14-12-7-2)65-56(58)39-29-22-18-24-31-42-62-50-53(49-61-41-30-23-17-19-26-36-54(57)35-9-4)51-63-43-33-25-32-40-59-44-45-60-46-47-64-48-52(10-5)34-8-3/h8,10,34,53,55H,6-7,9,11-33,35-51H2,1-5H3/b34-8-,52-10+
InChIKeyCQAHILDLVUXSMM-XIQWQNMZSA-N
MW923.45 g/mol
LogP14.86
Rot. Bonds54

About heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate

heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate (PubChem CID 170008877) has the molecular formula C56H106O9 and a molecular weight of 923.45 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate
PubChem CID170008877
Molecular FormulaC56H106O9
Molecular Weight923.45 g/mol
Exact Mass922.78
IUPAC Nameheptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate
SMILESC/C=C\C(=C/C)COCCOCCOCCCCCOCC(COCCCCCCCC(=O)CCC)COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C56H106O9/c1-6-11-13-15-20-27-37-55(38-28-21-16-14-12-7-2)65-56(58)39-29-22-18-24-31-42-62-50-53(49-61-41-30-23-17-19-26-36-54(57)35-9-4)51-63-43-33-25-32-40-59-44-45-60-46-47-64-48-52(10-5)34-8-3/h8,10,34,53,55H,6-7,9,11-33,35-51H2,1-5H3/b34-8-,52-10+
InChIKeyCQAHILDLVUXSMM-XIQWQNMZSA-N
XLogP14.86
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.45
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
CID 168985520
nonadecan-10-yl 8-bromooctanoate
CID 176548771
pentacosan-13-yl 8-bromooctanoate
CID 166534188
heptadecan-9-yl hexanoate
CID 163299458
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate (CID 170008877) is heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate is C/C=C\C(=C/C)COCCOCCOCCCCCOCC(COCCCCCCCC(=O)CCC)COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate?
The InChIKey is CQAHILDLVUXSMM-XIQWQNMZSA-N. The full InChI is InChI=1S/C56H106O9/c1-6-11-13-15-20-27-37-55(38-28-21-16-14-12-7-2)65-56(58)39-29-22-18-24-31-42-62-50-53(49-61-41-30-23-17-19-26-36-54(57)35-9-4)51-63-43-33-25-32-40-59-44-45-60-46-47-64-48-52(10-5)34-8-3/h8,10,34,53,55H,6-7,9,11-33,35-51H2,1-5H3/b34-8-,52-10+.
What are the key properties of heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate?
heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate has a molecular weight of 923.45 g/mol, XLogP of 14.86, 54 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-[5-[2-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]ethoxy]pentoxymethyl]-3-(8-oxoundecoxy)propoxy]octanoate is sourced from PubChem (CID 170008877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).