methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate

C14H18O3 — CID 101471221

IUPACmethyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
SMILESC=CC(C)(C)[C@H](O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-5-14(2,3)12(15)10-6-8-11(9-7-10)13(16)17-4/h5-9,12,15H,1H2,2-4H3/t12-/m1/s1
InChIKeyGQIQVQWNVKSWKW-GFCCVEGCSA-N
MW234.29 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate

methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate (PubChem CID 101471221) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
PubChem CID101471221
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
SMILESC=CC(C)(C)[C@H](O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-5-14(2,3)12(15)10-6-8-11(9-7-10)13(16)17-4/h5-9,12,15H,1H2,2-4H3/t12-/m1/s1
InChIKeyGQIQVQWNVKSWKW-GFCCVEGCSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1R)-2,2-difluoro-1-hydroxybut-3-enyl]benzoate
CID 125474515
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
CID 177460702
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate
CID 139446058
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
2-[hydroxy-(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 59245023
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate (CID 101471221) is methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate is C=CC(C)(C)[C@H](O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate?
The InChIKey is GQIQVQWNVKSWKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-14(2,3)12(15)10-6-8-11(9-7-10)13(16)17-4/h5-9,12,15H,1H2,2-4H3/t12-/m1/s1.
What are the key properties of methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate?
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate has a molecular weight of 234.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate is sourced from PubChem (CID 101471221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).