(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate

C17H26O4 — CID 67866481

IUPAC(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate
SMILESCCC(O)CC(OCc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C17H26O4/c1-5-14(18)11-15(21-16(19)17(2,3)4)20-12-13-9-7-6-8-10-13/h6-10,14-15,18H,5,11-12H2,1-4H3
InChIKeyXHYGZDXPAILBQT-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.28
Rot. Bonds7

About (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate

(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate (PubChem CID 67866481) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate
PubChem CID67866481
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate
SMILESCCC(O)CC(OCc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C17H26O4/c1-5-14(18)11-15(21-16(19)17(2,3)4)20-12-13-9-7-6-8-10-13/h6-10,14-15,18H,5,11-12H2,1-4H3
InChIKeyXHYGZDXPAILBQT-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate
CID 67779035
benzyl (3S)-3-hydroxypentanoate
CID 131888436
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
2-phenylmethoxybutanoic acid
CID 11816388
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
1-phenylmethoxypropyl dihydrogen phosphate
CID 139431115
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
16-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300105
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
1-phenylmethoxybutyl 2-methylprop-2-enoate
CID 176719356

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate (CID 67866481) is (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate is CCC(O)CC(OCc1ccccc1)OC(=O)C(C)(C)C.
What is the InChIKey of (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate?
The InChIKey is XHYGZDXPAILBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-14(18)11-15(21-16(19)17(2,3)4)20-12-13-9-7-6-8-10-13/h6-10,14-15,18H,5,11-12H2,1-4H3.
What are the key properties of (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate?
(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate has a molecular weight of 294.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 67866481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).