hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate

C7H14O5 — CID 175072802

IUPAChydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
SMILESO=C(OCO)C(CO)CCCO
InChIInChI=1S/C7H14O5/c8-3-1-2-6(4-9)7(11)12-5-10/h6,8-10H,1-5H2
InChIKeyVGPXTCJWFNUYOE-UHFFFAOYSA-N
MW178.18 g/mol
LogP-1.14
Rot. Bonds6

About hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate

hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate (PubChem CID 175072802) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate.

Molecular Properties

Compound Namehydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
PubChem CID175072802
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namehydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
SMILESO=C(OCO)C(CO)CCCO
InChIInChI=1S/C7H14O5/c8-3-1-2-6(4-9)7(11)12-5-10/h6,8-10H,1-5H2
InChIKeyVGPXTCJWFNUYOE-UHFFFAOYSA-N
XLogP-1.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl 19-hydroxy-2-(hydroxymethyl)nonadecanoate
CID 175307913
hydroxymethyl 2-propyldodecanoate
CID 175526822
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
6-hydroxy-3-(hydroxymethyl)-2-methylidenehexanoate
CID 18359668
19-hydroxy-2-(hydroxymethyl)nonadecanoic acid
CID 89413827
5-hydroxy-2-propylpentanamide
CID 21402979
2-ethyl-5-hydroxypentanamide
CID 21402948
2-hydroxyethyl 2-propylhexanoate
CID 58491956
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
5-hydroxy-2-[(2-methylpropan-2-yl)oxyamino]pentanoic acid
CID 19708159
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
1,4-dihydroxybutyl carbamate
CID 141447044

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
The IUPAC name of hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate (CID 175072802) is hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate.
What is the SMILES notation for hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
The canonical SMILES for hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate is O=C(OCO)C(CO)CCCO.
What is the InChIKey of hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
The InChIKey is VGPXTCJWFNUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c8-3-1-2-6(4-9)7(11)12-5-10/h6,8-10H,1-5H2.
What are the key properties of hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate has a molecular weight of 178.18 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 5-hydroxy-2-(hydroxymethyl)pentanoate is sourced from PubChem (CID 175072802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).