2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol

C12H26O5 — CID 138744605

IUPAC2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol
SMILESCCC(CC)OCC(OC(C)C(O)O)C(C)O
InChIInChI=1S/C12H26O5/c1-5-10(6-2)16-7-11(8(3)13)17-9(4)12(14)15/h8-15H,5-7H2,1-4H3
InChIKeyMIRISIPGQSLQSW-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.66
Rot. Bonds9

About 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol

2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol (PubChem CID 138744605) has the molecular formula C12H26O5 and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol.

Molecular Properties

Compound Name2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol
PubChem CID138744605
Molecular FormulaC12H26O5
Molecular Weight250.33 g/mol
Exact Mass250.18
IUPAC Name2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol
SMILESCCC(CC)OCC(OC(C)C(O)O)C(C)O
InChIInChI=1S/C12H26O5/c1-5-10(6-2)16-7-11(8(3)13)17-9(4)12(14)15/h8-15H,5-7H2,1-4H3
InChIKeyMIRISIPGQSLQSW-UHFFFAOYSA-N
XLogP0.66
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.66
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

2-[(3S)-1-butan-2-yloxy-3-hydroxybutan-2-yl]oxypropane-1,1-diol
CID 174078436
2-(1-hydroxypropoxy)propane-1,1-diol
CID 91224163
(3S)-3-[(2S)-1,3-di(propan-2-yloxy)butan-2-yl]oxybutan-2-ol
CID 160617536
3-(2-hydroxypentan-3-yloxy)pentan-2-ol
CID 138539314
2-(1,1-dihydroxypropan-2-yloxy)propane-1,1-diol
CID 20556668
2-methyl-1-pentan-3-yloxybutane
CID 23377308
(2R,3S)-3-[(2R)-1-hydroxy-3-methoxypropan-2-yl]oxypentan-2-ol
CID 88881367
3,6-di(propan-2-yloxy)octane
CID 175258426
1-[[(E)-2-methyl-3-pentan-3-yloxyprop-1-enyl]amino]propan-2-ol
CID 146322364
3-[2-[2-(2-methoxybutoxy)butoxy]butoxy]pentane
CID 90195811
(2S,3R)-3-methylpentan-2-ol
CID 6993006
5-pentan-3-yloxypentan-2-ol
CID 175260271

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol?
The IUPAC name of 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol (CID 138744605) is 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol.
What is the SMILES notation for 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol?
The canonical SMILES for 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol is CCC(CC)OCC(OC(C)C(O)O)C(C)O.
What is the InChIKey of 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol?
The InChIKey is MIRISIPGQSLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5/c1-5-10(6-2)16-7-11(8(3)13)17-9(4)12(14)15/h8-15H,5-7H2,1-4H3.
What are the key properties of 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol?
2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol has a molecular weight of 250.33 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-pentan-3-yloxybutan-2-yl)oxypropane-1,1-diol is sourced from PubChem (CID 138744605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).