(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate

C38H74O7 — CID 163230542

IUPAC(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
SMILESCCCCCCCCC(O)(CCCCCCCC)C(O)C(=O)OC(=O)C(O)C(O)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C38H74O7/c1-5-9-13-17-21-25-29-37(43,30-26-22-18-14-10-6-2)33(39)35(41)45-36(42)34(40)38(44,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-34,39-40,43-44H,5-32H2,1-4H3
InChIKeyHYTVFVDYOOHZHQ-UHFFFAOYSA-N
MW643.00 g/mol
LogP9.24
Rot. Bonds32

About (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate

(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate (PubChem CID 163230542) has the molecular formula C38H74O7 and a molecular weight of 643.00 g/mol. Its IUPAC name is (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate.

Molecular Properties

Compound Name(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
PubChem CID163230542
Molecular FormulaC38H74O7
Molecular Weight643.00 g/mol
Exact Mass642.54
IUPAC Name(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
SMILESCCCCCCCCC(O)(CCCCCCCC)C(O)C(=O)OC(=O)C(O)C(O)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C38H74O7/c1-5-9-13-17-21-25-29-37(43,30-26-22-18-14-10-6-2)33(39)35(41)45-36(42)34(40)38(44,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-34,39-40,43-44H,5-32H2,1-4H3
InChIKeyHYTVFVDYOOHZHQ-UHFFFAOYSA-N
XLogP9.24
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-decyltridecane-2,3-diol
CID 175905550
3-ethyl-2-methylnonan-3-ol
CID 65146597
2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate
CID 87508128
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
8-pentylhexadecane-8,9-diol
CID 141007443
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
9-butyl-10-methyloctadecan-9-ol
CID 173066845
3-butylheptane-2,3-diol
CID 11008688
3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate
CID 141460506
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate?
The IUPAC name of (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate (CID 163230542) is (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate.
What is the SMILES notation for (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate?
The canonical SMILES for (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate is CCCCCCCCC(O)(CCCCCCCC)C(O)C(=O)OC(=O)C(O)C(O)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate?
The InChIKey is HYTVFVDYOOHZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O7/c1-5-9-13-17-21-25-29-37(43,30-26-22-18-14-10-6-2)33(39)35(41)45-36(42)34(40)38(44,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-34,39-40,43-44H,5-32H2,1-4H3.
What are the key properties of (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate?
(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate has a molecular weight of 643.00 g/mol, XLogP of 9.24, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate is sourced from PubChem (CID 163230542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).