[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate

C28H56O4 — CID 175249032

IUPAC[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC(C(C)CCCCC)(C(C)CCCCC)C(O)CO
InChIInChI=1S/C28H56O4/c1-6-9-12-13-14-15-16-19-22-27(31)32-28(26(30)23-29,24(4)20-17-10-7-2)25(5)21-18-11-8-3/h24-26,29-30H,6-23H2,1-5H3
InChIKeyYZSSNGUYUAPZEI-UHFFFAOYSA-N
MW456.75 g/mol
LogP7.59
Rot. Bonds22

About [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate

[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate (PubChem CID 175249032) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate.

Molecular Properties

Compound Name[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate
PubChem CID175249032
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC(C(C)CCCCC)(C(C)CCCCC)C(O)CO
InChIInChI=1S/C28H56O4/c1-6-9-12-13-14-15-16-19-22-27(31)32-28(26(30)23-29,24(4)20-17-10-7-2)25(5)21-18-11-8-3/h24-26,29-30H,6-23H2,1-5H3
InChIKeyYZSSNGUYUAPZEI-UHFFFAOYSA-N
XLogP7.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate
CID 87792092
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
CID 141220667
(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
CID 123190758
decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
CID 174472710
15,16-dihydroxyhexadecan-2-yl tetradecanoate
CID 87457029
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid
CID 54065647
1-hydroxytetradecan-2-yl octanoate
CID 10546211
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
tert-butyl octacosanoate
CID 174872722
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505

Frequently Asked Questions

What is the IUPAC name of [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate?
The IUPAC name of [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate (CID 175249032) is [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate.
What is the SMILES notation for [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate?
The canonical SMILES for [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate is CCCCCCCCCCC(=O)OC(C(C)CCCCC)(C(C)CCCCC)C(O)CO.
What is the InChIKey of [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate?
The InChIKey is YZSSNGUYUAPZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-6-9-12-13-14-15-16-19-22-27(31)32-28(26(30)23-29,24(4)20-17-10-7-2)25(5)21-18-11-8-3/h24-26,29-30H,6-23H2,1-5H3.
What are the key properties of [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate?
[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate has a molecular weight of 456.75 g/mol, XLogP of 7.59, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate is sourced from PubChem (CID 175249032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).