CID 174522405

C7H17B3O5 — CID 174522405

IUPAC—
SMILESOCC(O)C(O)C(O)CO.[B][B][B]CC
InChIInChI=1S/C5H12O5.C2H5B3/c6-1-3(8)5(10)4(9)2-7;1-2-4-5-3/h3-10H,1-2H2;2H2,1H3
InChIKeyGFZNDWXPNTUGGS-UHFFFAOYSA-N
MW213.64 g/mol
LogP-3.11
Rot. Bonds6

About CID 174522405

CID 174522405 (PubChem CID 174522405) has the molecular formula C7H17B3O5 and a molecular weight of 213.64 g/mol.

Molecular Properties

Compound NameCID 174522405
PubChem CID174522405
Molecular FormulaC7H17B3O5
Molecular Weight213.64 g/mol
Exact Mass214.14
IUPAC Name—
SMILESOCC(O)C(O)C(O)CO.[B][B][B]CC
InChIInChI=1S/C5H12O5.C2H5B3/c6-1-3(8)5(10)4(9)2-7;1-2-4-5-3/h3-10H,1-2H2;2H2,1H3
InChIKeyGFZNDWXPNTUGGS-UHFFFAOYSA-N
XLogP-3.11
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 5-3.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(1R,2S)-1-ethoxybutane-1,2,3,4-tetrol
CID 89316162
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828

Frequently Asked Questions

What is the IUPAC name of CID 174522405?
The IUPAC name of CID 174522405 (CID 174522405) is not available.
What is the SMILES notation for CID 174522405?
The canonical SMILES for CID 174522405 is OCC(O)C(O)C(O)CO.[B][B][B]CC.
What is the InChIKey of CID 174522405?
The InChIKey is GFZNDWXPNTUGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5.C2H5B3/c6-1-3(8)5(10)4(9)2-7;1-2-4-5-3/h3-10H,1-2H2;2H2,1H3.
What are the key properties of CID 174522405?
CID 174522405 has a molecular weight of 213.64 g/mol, XLogP of -3.11, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174522405 is sourced from PubChem (CID 174522405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).