ditridecan-7-yl 7-hydroxytridecanedioate

C39H76O5 — CID 166055317

IUPACditridecan-7-yl 7-hydroxytridecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCC(O)CCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C39H76O5/c1-5-9-13-21-29-36(30-22-14-10-6-2)43-38(41)33-25-17-19-27-35(40)28-20-18-26-34-39(42)44-37(31-23-15-11-7-3)32-24-16-12-8-4/h35-37,40H,5-34H2,1-4H3
InChIKeyVTLYYNCPCDEEPH-UHFFFAOYSA-N
MW625.03 g/mol
LogP11.95
Rot. Bonds34

About ditridecan-7-yl 7-hydroxytridecanedioate

ditridecan-7-yl 7-hydroxytridecanedioate (PubChem CID 166055317) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is ditridecan-7-yl 7-hydroxytridecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 7-hydroxytridecanedioate
PubChem CID166055317
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Nameditridecan-7-yl 7-hydroxytridecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCC(O)CCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C39H76O5/c1-5-9-13-21-29-36(30-22-14-10-6-2)43-38(41)33-25-17-19-27-35(40)28-20-18-26-34-39(42)44-37(31-23-15-11-7-3)32-24-16-12-8-4/h35-37,40H,5-34H2,1-4H3
InChIKeyVTLYYNCPCDEEPH-UHFFFAOYSA-N
XLogP11.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
dodecan-5-yl nonanoate
CID 86190865
undecan-5-yl hexanoate
CID 89466850
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
CID 158185605
nonan-5-yl octanoate
CID 175395766
[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
CID 142378810
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 7-hydroxytridecanedioate?
The IUPAC name of ditridecan-7-yl 7-hydroxytridecanedioate (CID 166055317) is ditridecan-7-yl 7-hydroxytridecanedioate.
What is the SMILES notation for ditridecan-7-yl 7-hydroxytridecanedioate?
The canonical SMILES for ditridecan-7-yl 7-hydroxytridecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCC(O)CCCCCC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of ditridecan-7-yl 7-hydroxytridecanedioate?
The InChIKey is VTLYYNCPCDEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O5/c1-5-9-13-21-29-36(30-22-14-10-6-2)43-38(41)33-25-17-19-27-35(40)28-20-18-26-34-39(42)44-37(31-23-15-11-7-3)32-24-16-12-8-4/h35-37,40H,5-34H2,1-4H3.
What are the key properties of ditridecan-7-yl 7-hydroxytridecanedioate?
ditridecan-7-yl 7-hydroxytridecanedioate has a molecular weight of 625.03 g/mol, XLogP of 11.95, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecan-7-yl 7-hydroxytridecanedioate is sourced from PubChem (CID 166055317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).