3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid

C14H18O3 — CID 66039315

IUPAC3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid
SMILESC=CC(O)(c1ccccc1)C(C(=O)O)C(C)C
InChIInChI=1S/C14H18O3/c1-4-14(17,11-8-6-5-7-9-11)12(10(2)3)13(15)16/h4-10,12,17H,1H2,2-3H3,(H,15,16)
InChIKeyMFDTYYQEMNRRKB-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.42
Rot. Bonds5

About 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid

3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid (PubChem CID 66039315) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid
PubChem CID66039315
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid
SMILESC=CC(O)(c1ccccc1)C(C(=O)O)C(C)C
InChIInChI=1S/C14H18O3/c1-4-14(17,11-8-6-5-7-9-11)12(10(2)3)13(15)16/h4-10,12,17H,1H2,2-3H3,(H,15,16)
InChIKeyMFDTYYQEMNRRKB-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methyl-2-phenylbutanal
CID 12859212
2-hydroxy-3-methyl-2-phenylpent-4-enoic acid
CID 13026557
3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid
CID 62398430
3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 62397829
3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62397035
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
3-hydroxy-2-propan-2-yl-3-(4-propan-2-ylphenyl)butanoic acid
CID 62396641
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
CID 62399048
3,3-dihydroxy-2-propan-2-ylbutanoic acid
CID 57172811
2-[dihydroxy(phenyl)methyl]propanedioic acid
CID 67817052

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid (CID 66039315) is 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid is C=CC(O)(c1ccccc1)C(C(=O)O)C(C)C.
What is the InChIKey of 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid?
The InChIKey is MFDTYYQEMNRRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-14(17,11-8-6-5-7-9-11)12(10(2)3)13(15)16/h4-10,12,17H,1H2,2-3H3,(H,15,16).
What are the key properties of 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid?
3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenyl-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 66039315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).