(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid

C16H22O3 — CID 82302738

IUPAC(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
SMILESCOc1cc(C(C)C)ccc1/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C16H22O3/c1-10(2)12-6-7-13(15(8-12)19-5)14(11(3)4)9-16(17)18/h6-11H,1-5H3,(H,17,18)/b14-9+
InChIKeyIDEHLHPHEFGRFF-NTEUORMPSA-N
MW262.35 g/mol
LogP3.94
Rot. Bonds5

About (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid

(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid (PubChem CID 82302738) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
PubChem CID82302738
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
SMILESCOc1cc(C(C)C)ccc1/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C16H22O3/c1-10(2)12-6-7-13(15(8-12)19-5)14(11(3)4)9-16(17)18/h6-11H,1-5H3,(H,17,18)/b14-9+
InChIKeyIDEHLHPHEFGRFF-NTEUORMPSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid
CID 116822546
(E)-4-(2-methoxy-4-propan-2-ylphenyl)-5-methylhex-3-en-1-amine
CID 95467826
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
2-amino-1-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-one
CID 116915369
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile
CID 116923792
(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
CID 82049690
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891
N-tert-butyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762942
1-(2-methoxy-4-propan-2-ylphenyl)-2-(propan-2-ylamino)ethanone
CID 98784318
2-methoxy-N-(2-methylpropyl)-4-propan-2-ylbenzamide
CID 110762907

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid?
The IUPAC name of (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid (CID 82302738) is (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid is COc1cc(C(C)C)ccc1/C(=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid?
The InChIKey is IDEHLHPHEFGRFF-NTEUORMPSA-N. The full InChI is InChI=1S/C16H22O3/c1-10(2)12-6-7-13(15(8-12)19-5)14(11(3)4)9-16(17)18/h6-11H,1-5H3,(H,17,18)/b14-9+.
What are the key properties of (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid?
(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 82302738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).