(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate

C38H74O6 — CID 123190758

IUPAC(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CCCCC)(CCCCCC(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C38H74O6/c1-4-7-10-12-14-16-18-20-22-26-31-36(41)43-38(33-28-9-6-3,34-29-24-25-30-35(39)40)44-37(42)32-27-23-21-19-17-15-13-11-8-5-2/h35,39-40H,4-34H2,1-3H3
InChIKeyIQQZLTQFONREGJ-UHFFFAOYSA-N
MW627.00 g/mol
LogP11.23
Rot. Bonds34

About (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate

(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate (PubChem CID 123190758) has the molecular formula C38H74O6 and a molecular weight of 627.00 g/mol. Its IUPAC name is (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate.

Molecular Properties

Compound Name(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
PubChem CID123190758
Molecular FormulaC38H74O6
Molecular Weight627.00 g/mol
Exact Mass626.55
IUPAC Name(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CCCCC)(CCCCCC(O)O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C38H74O6/c1-4-7-10-12-14-16-18-20-22-26-31-36(41)43-38(33-28-9-6-3,34-29-24-25-30-35(39)40)44-37(42)32-27-23-21-19-17-15-13-11-8-5-2/h35,39-40H,4-34H2,1-3H3
InChIKeyIQQZLTQFONREGJ-UHFFFAOYSA-N
XLogP11.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
9-methylnonadecan-9-yl octadecanoate
CID 87086259
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
3-ethyloctan-3-yl hexadecanoate
CID 141194185
3,3-dihydroxypropyl octanoate
CID 57097906

Frequently Asked Questions

What is the IUPAC name of (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate?
The IUPAC name of (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate (CID 123190758) is (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate.
What is the SMILES notation for (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate?
The canonical SMILES for (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate is CCCCCCCCCCCCC(=O)OC(CCCCC)(CCCCCC(O)O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate?
The InChIKey is IQQZLTQFONREGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O6/c1-4-7-10-12-14-16-18-20-22-26-31-36(41)43-38(33-28-9-6-3,34-29-24-25-30-35(39)40)44-37(42)32-27-23-21-19-17-15-13-11-8-5-2/h35,39-40H,4-34H2,1-3H3.
What are the key properties of (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate?
(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate has a molecular weight of 627.00 g/mol, XLogP of 11.23, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate is sourced from PubChem (CID 123190758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).