hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate

C21H42O5 — CID 175307913

IUPAChydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate
SMILESO=C(OCO)C(CO)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H42O5/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(18-23)21(25)26-19-24/h20,22-24H,1-19H2
InChIKeyYGRCNLSKNRYPMK-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.32
Rot. Bonds20

About hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate

hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate (PubChem CID 175307913) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate.

Molecular Properties

Compound Namehydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate
PubChem CID175307913
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Namehydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate
SMILESO=C(OCO)C(CO)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H42O5/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(18-23)21(25)26-19-24/h20,22-24H,1-19H2
InChIKeyYGRCNLSKNRYPMK-UHFFFAOYSA-N
XLogP4.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
CID 175072802
hydroxymethyl 2-propyldodecanoate
CID 175526822
19-hydroxy-2-(hydroxymethyl)nonadecanoic acid
CID 89413827
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
2-(4-hydroxybutyl)octadecanoic acid
CID 88766543

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate?
The IUPAC name of hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate (CID 175307913) is hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate.
What is the SMILES notation for hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate?
The canonical SMILES for hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate is O=C(OCO)C(CO)CCCCCCCCCCCCCCCCCO.
What is the InChIKey of hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate?
The InChIKey is YGRCNLSKNRYPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(18-23)21(25)26-19-24/h20,22-24H,1-19H2.
What are the key properties of hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate?
hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate has a molecular weight of 374.56 g/mol, XLogP of 4.32, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate is sourced from PubChem (CID 175307913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).