2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate

C21H34O4 — CID 71052726

IUPAC2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
SMILESCC(C)C(CC(C)(C)C(C)(C)C(=O)OCC(O)CO)c1ccccc1
InChIInChI=1S/C21H34O4/c1-15(2)18(16-10-8-7-9-11-16)12-20(3,4)21(5,6)19(24)25-14-17(23)13-22/h7-11,15,17-18,22-23H,12-14H2,1-6H3
InChIKeyYPEIFBZTZZWWSU-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.77
Rot. Bonds9

About 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate

2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate (PubChem CID 71052726) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
PubChem CID71052726
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
SMILESCC(C)C(CC(C)(C)C(C)(C)C(=O)OCC(O)CO)c1ccccc1
InChIInChI=1S/C21H34O4/c1-15(2)18(16-10-8-7-9-11-16)12-20(3,4)21(5,6)19(24)25-14-17(23)13-22/h7-11,15,17-18,22-23H,12-14H2,1-6H3
InChIKeyYPEIFBZTZZWWSU-UHFFFAOYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 71052698
4-methyl-3-phenylpentanamide
CID 66616845
4,4-dimethyl-2-phenylpentane-1,3-diol
CID 91566157
[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
CID 122413807
4-methyl-3-phenylpentanoic acid
CID 3249521
aniline;2,3-dihydroxypropyl (Z)-7-(4-aminophenoxy)-2,2,3,3-tetramethylhept-4-enoate;ethane
CID 144603465
prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 143106556
benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
CID 67443013
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate
CID 54011949
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
CID 118915907

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate (CID 71052726) is 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate is CC(C)C(CC(C)(C)C(C)(C)C(=O)OCC(O)CO)c1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The InChIKey is YPEIFBZTZZWWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-15(2)18(16-10-8-7-9-11-16)12-20(3,4)21(5,6)19(24)25-14-17(23)13-22/h7-11,15,17-18,22-23H,12-14H2,1-6H3.
What are the key properties of 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate?
2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate has a molecular weight of 350.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate is sourced from PubChem (CID 71052726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).