3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate

C15H22O4 — CID 22895335

IUPAC3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H22O4/c1-4-15(2,3)14(18)19-9-5-6-11-7-8-12(16)13(17)10-11/h7-8,10,16-17H,4-6,9H2,1-3H3
InChIKeyYZGHFZAHAOVXSH-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.01
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate

3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate (PubChem CID 22895335) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
PubChem CID22895335
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H22O4/c1-4-15(2,3)14(18)19-9-5-6-11-7-8-12(16)13(17)10-11/h7-8,10,16-17H,4-6,9H2,1-3H3
InChIKeyYZGHFZAHAOVXSH-UHFFFAOYSA-N
XLogP3.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
3-(3,4-dihydroxyphenyl)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 11282406
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate (CID 22895335) is 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate?
The InChIKey is YZGHFZAHAOVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-15(2,3)14(18)19-9-5-6-11-7-8-12(16)13(17)10-11/h7-8,10,16-17H,4-6,9H2,1-3H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate?
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate has a molecular weight of 266.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 22895335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).