2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol

C16H34O9 — CID 175287785

IUPAC2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol
SMILESCCCCCC(OC(CCCCC)(C(O)O)C(O)O)(C(O)O)C(O)O
InChIInChI=1S/C16H34O9/c1-3-5-7-9-15(11(17)18,12(19)20)25-16(13(21)22,14(23)24)10-8-6-4-2/h11-14,17-24H,3-10H2,1-2H3
InChIKeyQYBSXRGQJJAWQD-UHFFFAOYSA-N
MW370.44 g/mol
LogP-1.12
Rot. Bonds14

About 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol

2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol (PubChem CID 175287785) has the molecular formula C16H34O9 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol.

Molecular Properties

Compound Name2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol
PubChem CID175287785
Molecular FormulaC16H34O9
Molecular Weight370.44 g/mol
Exact Mass370.22
IUPAC Name2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol
SMILESCCCCCC(OC(CCCCC)(C(O)O)C(O)O)(C(O)O)C(O)O
InChIInChI=1S/C16H34O9/c1-3-5-7-9-15(11(17)18,12(19)20)25-16(13(21)22,14(23)24)10-8-6-4-2/h11-14,17-24H,3-10H2,1-2H3
InChIKeyQYBSXRGQJJAWQD-UHFFFAOYSA-N
XLogP-1.12
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 5-1.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(2-methyl-3-propan-2-ylnonan-3-yl)oxy-3-propan-2-ylnonane
CID 122422564
2,2-diethyloctane-1,1-diol
CID 18324063
2-methyl-2-pentylpropane-1,1,3-triol
CID 19814201
2-chloro-2-methyldecane-1,1-diol
CID 88640854
3,3-dihexylpentane-2,4-diol
CID 21414890
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851
3-methyl-3-propyloctan-2-ol
CID 20501793
3,3-dimethyldecan-2-ol
CID 87975868
3,3-dimethylnonan-2-ol
CID 19931299
3-decyltridecane-2,3-diol
CID 175905550
hexane;molybdenum
CID 162092649
1-(13-decylhexacosan-13-yloxy)propan-2-ol
CID 118040395

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol?
The IUPAC name of 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol (CID 175287785) is 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol.
What is the SMILES notation for 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol?
The canonical SMILES for 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol is CCCCCC(OC(CCCCC)(C(O)O)C(O)O)(C(O)O)C(O)O.
What is the InChIKey of 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol?
The InChIKey is QYBSXRGQJJAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O9/c1-3-5-7-9-15(11(17)18,12(19)20)25-16(13(21)22,14(23)24)10-8-6-4-2/h11-14,17-24H,3-10H2,1-2H3.
What are the key properties of 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol?
2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol has a molecular weight of 370.44 g/mol, XLogP of -1.12, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dihydroxymethyl)-1,1-dihydroxyheptan-2-yl]oxy-2-pentylpropane-1,1,3,3-tetrol is sourced from PubChem (CID 175287785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).