2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate

C22H44O7 — CID 121278723

IUPAC2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
SMILESCCCCCC(OC)C(O)CC(OC)C(O)CCCCCCCC(=O)OCCO
InChIInChI=1S/C22H44O7/c1-4-5-9-13-20(27-2)19(25)17-21(28-3)18(24)12-10-7-6-8-11-14-22(26)29-16-15-23/h18-21,23-25H,4-17H2,1-3H3
InChIKeyAELSARTWKVBHCI-UHFFFAOYSA-N
MW420.59 g/mol
LogP2.97
Rot. Bonds20

About 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate

2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate (PubChem CID 121278723) has the molecular formula C22H44O7 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate.

Molecular Properties

Compound Name2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
PubChem CID121278723
Molecular FormulaC22H44O7
Molecular Weight420.59 g/mol
Exact Mass420.31
IUPAC Name2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
SMILESCCCCCC(OC)C(O)CC(OC)C(O)CCCCCCCC(=O)OCCO
InChIInChI=1S/C22H44O7/c1-4-5-9-13-20(27-2)19(25)17-21(28-3)18(24)12-10-7-6-8-11-14-22(26)29-16-15-23/h18-21,23-25H,4-17H2,1-3H3
InChIKeyAELSARTWKVBHCI-UHFFFAOYSA-N
XLogP2.97
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
CID 101216333
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
ethyl 10-hydroxy-9-(2-hydroxyethoxy)octadecanoate
CID 166582102
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
4-hydroxybutyl 9-ethoxy-10-hydroxyoctadecanoate;yttrium
CID 140603563
methyl 9,18-dihydroxy-10-methoxyoctadecanoate
CID 162861022
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
3-methoxybutyl nonanoate
CID 91752113
2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
CID 89085788

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
The IUPAC name of 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate (CID 121278723) is 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate.
What is the SMILES notation for 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
The canonical SMILES for 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate is CCCCCC(OC)C(O)CC(OC)C(O)CCCCCCCC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
The InChIKey is AELSARTWKVBHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O7/c1-4-5-9-13-20(27-2)19(25)17-21(28-3)18(24)12-10-7-6-8-11-14-22(26)29-16-15-23/h18-21,23-25H,4-17H2,1-3H3.
What are the key properties of 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate?
2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate has a molecular weight of 420.59 g/mol, XLogP of 2.97, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate is sourced from PubChem (CID 121278723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).