4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol

C21H36O6 — CID 158325661

IUPAC4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol
SMILESCC=Cc1ccccc1OCC(O)CO.CCCC(C)OCC(O)CCO
InChIInChI=1S/C12H16O3.C9H20O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13;1-3-4-8(2)12-7-9(11)5-6-10/h2-7,11,13-14H,8-9H2,1H3;8-11H,3-7H2,1-2H3
InChIKeyGPJIYFHVHPULBO-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.39
Rot. Bonds12

About 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol

4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol (PubChem CID 158325661) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol.

Molecular Properties

Compound Name4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol
PubChem CID158325661
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol
SMILESCC=Cc1ccccc1OCC(O)CO.CCCC(C)OCC(O)CCO
InChIInChI=1S/C12H16O3.C9H20O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13;1-3-4-8(2)12-7-9(11)5-6-10/h2-7,11,13-14H,8-9H2,1H3;8-11H,3-7H2,1-2H3
InChIKeyGPJIYFHVHPULBO-UHFFFAOYSA-N
XLogP2.39
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 66896080
1-[2-[(E)-prop-1-enyl]phenoxy]tetradecan-2-ol
CID 155122599
1-(propan-2-ylamino)-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 11242136
1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol
CID 155122482
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
3-[2-[2-[2-(2,3-dihydroxypropoxy)phenoxy]ethoxy]phenoxy]propane-1,2-diol
CID 24843324
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
N-[2-(2-prop-1-enylphenoxy)propyl]pentan-2-amine
CID 76997631
3-(1-phenylbutoxy)propane-1,2-diol
CID 175154206
2-[2-[(E)-prop-1-enyl]phenoxy]pentan-1-amine
CID 83045143
3-[2-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]propane-1,2-diol
CID 70549561

Frequently Asked Questions

What is the IUPAC name of 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol?
The IUPAC name of 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol (CID 158325661) is 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol.
What is the SMILES notation for 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol?
The canonical SMILES for 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol is CC=Cc1ccccc1OCC(O)CO.CCCC(C)OCC(O)CCO.
What is the InChIKey of 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol?
The InChIKey is GPJIYFHVHPULBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C9H20O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13;1-3-4-8(2)12-7-9(11)5-6-10/h2-7,11,13-14H,8-9H2,1H3;8-11H,3-7H2,1-2H3.
What are the key properties of 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol?
4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol has a molecular weight of 384.51 g/mol, XLogP of 2.39, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-yloxybutane-1,3-diol;3-(2-prop-1-enylphenoxy)propane-1,2-diol is sourced from PubChem (CID 158325661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).