methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate

C19H38O14 — CID 141433815

IUPACmethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate
SMILESCCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)OC
InChIInChI=1S/C19H38O14/c1-3-4-5-6-7-8-9-10-11-12-14(21,22)16(25,26)18(29,30)19(31,32)17(27,28)15(23,24)13(20)33-2/h21-32H,3-12H2,1-2H3
InChIKeyIFZJGEMLAHTRGD-UHFFFAOYSA-N
MW490.50 g/mol
LogP-3.83
Rot. Bonds16

About methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate

methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate (PubChem CID 141433815) has the molecular formula C19H38O14 and a molecular weight of 490.50 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate
PubChem CID141433815
Molecular FormulaC19H38O14
Molecular Weight490.50 g/mol
Exact Mass490.23
IUPAC Namemethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate
SMILESCCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)OC
InChIInChI=1S/C19H38O14/c1-3-4-5-6-7-8-9-10-11-12-14(21,22)16(25,26)18(29,30)19(31,32)17(27,28)15(23,24)13(20)33-2/h21-32H,3-12H2,1-2H3
InChIKeyIFZJGEMLAHTRGD-UHFFFAOYSA-N
XLogP-3.83
TPSA269.06 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.50
LogP ≤ 5-3.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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

calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)
CID 141082184
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
decane-1,1,1,2,2,3,3,4,4-nonol
CID 141107070
methyl 2-chloro-2-methyldodecanoate
CID 14293501
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
tritriacontane-15,15,16,16-tetrol
CID 19863089

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate?
The IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate (CID 141433815) is methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate?
The canonical SMILES for methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate is CCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)OC.
What is the InChIKey of methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate?
The InChIKey is IFZJGEMLAHTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O14/c1-3-4-5-6-7-8-9-10-11-12-14(21,22)16(25,26)18(29,30)19(31,32)17(27,28)15(23,24)13(20)33-2/h21-32H,3-12H2,1-2H3.
What are the key properties of methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate?
methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate has a molecular weight of 490.50 g/mol, XLogP of -3.83, 16 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate is sourced from PubChem (CID 141433815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).