2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid

C14H18O3 — CID 79418636

IUPAC2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
SMILESC=C(C)CC(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-10(2)8-12(14(15)16)9-11-4-6-13(17-3)7-5-11/h4-7,12H,1,8-9H2,2-3H3,(H,15,16)
InChIKeyUILBXIOXHSRUDN-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.90
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid

2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid (PubChem CID 79418636) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
PubChem CID79418636
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
SMILESC=C(C)CC(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-10(2)8-12(14(15)16)9-11-4-6-13(17-3)7-5-11/h4-7,12H,1,8-9H2,2-3H3,(H,15,16)
InChIKeyUILBXIOXHSRUDN-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.90
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

2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 1075184
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793492
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid (CID 79418636) is 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid is C=C(C)CC(Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The InChIKey is UILBXIOXHSRUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)8-12(14(15)16)9-11-4-6-13(17-3)7-5-11/h4-7,12H,1,8-9H2,2-3H3,(H,15,16).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid is sourced from PubChem (CID 79418636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).