2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid

C15H20O3 — CID 175136875

IUPAC2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
SMILESCCC=C(C(=O)O)C(O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O3/c1-4-5-13(15(17)18)14(16)12-8-6-11(7-9-12)10(2)3/h5-10,14,16H,4H2,1-3H3,(H,17,18)
InChIKeyRLJKDTBHHWZBEB-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.26
Rot. Bonds5

About 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid

2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid (PubChem CID 175136875) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid.

Molecular Properties

Compound Name2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
PubChem CID175136875
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
SMILESCCC=C(C(=O)O)C(O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O3/c1-4-5-13(15(17)18)14(16)12-8-6-11(7-9-12)10(2)3/h5-10,14,16H,4H2,1-3H3,(H,17,18)
InChIKeyRLJKDTBHHWZBEB-UHFFFAOYSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
CID 77100385
2-methyl-N-(4-propan-2-ylphenyl)pent-2-enamide
CID 54298724
(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 82086217
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844
(Z)-4-[(4-chlorophenyl)-hydroxymethyl]non-4-en-3-one
CID 16726965
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
The IUPAC name of 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid (CID 175136875) is 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid.
What is the SMILES notation for 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
The canonical SMILES for 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid is CCC=C(C(=O)O)C(O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
The InChIKey is RLJKDTBHHWZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-5-13(15(17)18)14(16)12-8-6-11(7-9-12)10(2)3/h5-10,14,16H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-propan-2-ylphenyl)methyl]pent-2-enoic acid is sourced from PubChem (CID 175136875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).