2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid

C19H20O3 — CID 21347999

IUPAC2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H20O3/c1-3-13-19(2,18(20)21)16-9-11-17(12-10-16)22-14-15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3,(H,20,21)
InChIKeyDXRFRZGNWXANDU-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.18
Rot. Bonds7

About 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid

2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid (PubChem CID 21347999) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid
PubChem CID21347999
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H20O3/c1-3-13-19(2,18(20)21)16-9-11-17(12-10-16)22-14-15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3,(H,20,21)
InChIKeyDXRFRZGNWXANDU-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
(2S)-2,3-dimethyl-3-(4-phenylmethoxyphenyl)-2-silyloxybutanoic acid
CID 173241831
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetamide
CID 139613624
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
4-phenylmethoxybenzoic acid
CID 68896574
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 51050714
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
1-(2,4-dimethylpent-4-en-2-yl)-4-phenylmethoxybenzene
CID 146167604
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid?
The IUPAC name of 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid (CID 21347999) is 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid.
What is the SMILES notation for 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid?
The canonical SMILES for 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid is C=CCC(C)(C(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid?
The InChIKey is DXRFRZGNWXANDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-3-13-19(2,18(20)21)16-9-11-17(12-10-16)22-14-15-7-5-4-6-8-15/h3-12H,1,13-14H2,2H3,(H,20,21).
What are the key properties of 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid?
2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid has a molecular weight of 296.37 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 21347999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).