3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol

C16H24O3 — CID 139743449

IUPAC3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol
SMILESCC(C)CC=COC(Cc1ccccc1)C(O)CO
InChIInChI=1S/C16H24O3/c1-13(2)7-6-10-19-16(15(18)12-17)11-14-8-4-3-5-9-14/h3-6,8-10,13,15-18H,7,11-12H2,1-2H3
InChIKeyGGGJDFJTDRUBTN-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.53
Rot. Bonds8

About 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol

3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol (PubChem CID 139743449) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol.

Molecular Properties

Compound Name3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol
PubChem CID139743449
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol
SMILESCC(C)CC=COC(Cc1ccccc1)C(O)CO
InChIInChI=1S/C16H24O3/c1-13(2)7-6-10-19-16(15(18)12-17)11-14-8-4-3-5-9-14/h3-6,8-10,13,15-18H,7,11-12H2,1-2H3
InChIKeyGGGJDFJTDRUBTN-UHFFFAOYSA-N
XLogP2.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-phenylbutane-1,2-diol
CID 139743448
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(2S,3S)-3-benzylbutane-1,2,4-triol
CID 13198346
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
bis(2,3-dimethylbutane);bis(2-methylpropane);bis(2-methylpropan-1-ol);bis(2-methylpropylbenzene)
CID 162250352
(E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol
CID 100933874
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol?
The IUPAC name of 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol (CID 139743449) is 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol.
What is the SMILES notation for 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol?
The canonical SMILES for 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol is CC(C)CC=COC(Cc1ccccc1)C(O)CO.
What is the InChIKey of 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol?
The InChIKey is GGGJDFJTDRUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-13(2)7-6-10-19-16(15(18)12-17)11-14-8-4-3-5-9-14/h3-6,8-10,13,15-18H,7,11-12H2,1-2H3.
What are the key properties of 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol?
3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol has a molecular weight of 264.37 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpent-1-enoxy)-4-phenylbutane-1,2-diol is sourced from PubChem (CID 139743449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).