diheptadecan-9-yl 8-oxopentadecanedioate

C49H94O5 — CID 168798841

IUPACdiheptadecan-9-yl 8-oxopentadecanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H94O5/c1-5-9-13-17-21-31-39-46(40-32-22-18-14-10-6-2)53-48(51)43-35-27-25-29-37-45(50)38-30-26-28-36-44-49(52)54-47(41-33-23-19-15-11-7-3)42-34-24-20-16-12-8-4/h46-47H,5-44H2,1-4H3
InChIKeyIUDZSSLGCXKQJV-UHFFFAOYSA-N
MW763.29 g/mol
LogP16.06
Rot. Bonds44

About diheptadecan-9-yl 8-oxopentadecanedioate

diheptadecan-9-yl 8-oxopentadecanedioate (PubChem CID 168798841) has the molecular formula C49H94O5 and a molecular weight of 763.29 g/mol. Its IUPAC name is diheptadecan-9-yl 8-oxopentadecanedioate.

Molecular Properties

Compound Namediheptadecan-9-yl 8-oxopentadecanedioate
PubChem CID168798841
Molecular FormulaC49H94O5
Molecular Weight763.29 g/mol
Exact Mass762.71
IUPAC Namediheptadecan-9-yl 8-oxopentadecanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H94O5/c1-5-9-13-17-21-31-39-46(40-32-22-18-14-10-6-2)53-48(51)43-35-27-25-29-37-45(50)38-30-26-28-36-44-49(52)54-47(41-33-23-19-15-11-7-3)42-34-24-20-16-12-8-4/h46-47H,5-44H2,1-4H3
InChIKeyIUDZSSLGCXKQJV-UHFFFAOYSA-N
XLogP16.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.29
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

henicosan-11-yl 7-oxooctadecanoate
CID 171774127
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
pentacosan-13-yl 8-bromooctanoate
CID 166534188
nonadecan-10-yl 8-bromooctanoate
CID 176548771
nonan-5-yl octanoate
CID 175395766

Frequently Asked Questions

What is the IUPAC name of diheptadecan-9-yl 8-oxopentadecanedioate?
The IUPAC name of diheptadecan-9-yl 8-oxopentadecanedioate (CID 168798841) is diheptadecan-9-yl 8-oxopentadecanedioate.
What is the SMILES notation for diheptadecan-9-yl 8-oxopentadecanedioate?
The canonical SMILES for diheptadecan-9-yl 8-oxopentadecanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of diheptadecan-9-yl 8-oxopentadecanedioate?
The InChIKey is IUDZSSLGCXKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94O5/c1-5-9-13-17-21-31-39-46(40-32-22-18-14-10-6-2)53-48(51)43-35-27-25-29-37-45(50)38-30-26-28-36-44-49(52)54-47(41-33-23-19-15-11-7-3)42-34-24-20-16-12-8-4/h46-47H,5-44H2,1-4H3.
What are the key properties of diheptadecan-9-yl 8-oxopentadecanedioate?
diheptadecan-9-yl 8-oxopentadecanedioate has a molecular weight of 763.29 g/mol, XLogP of 16.06, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diheptadecan-9-yl 8-oxopentadecanedioate is sourced from PubChem (CID 168798841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).