(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid

C16H20O3 — CID 82049690

IUPAC(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(C)C)cc1/C(=C/C(=O)O)C1CC1
InChIInChI=1S/C16H20O3/c1-10(2)12-6-7-15(19-3)14(8-12)13(9-16(17)18)11-4-5-11/h6-11H,4-5H2,1-3H3,(H,17,18)/b13-9+
InChIKeyAVTGIVRSCLGYCU-UKTHLTGXSA-N
MW260.33 g/mol
LogP3.70
Rot. Bonds5

About (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid

(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid (PubChem CID 82049690) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
PubChem CID82049690
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(C)C)cc1/C(=C/C(=O)O)C1CC1
InChIInChI=1S/C16H20O3/c1-10(2)12-6-7-15(19-3)14(8-12)13(9-16(17)18)11-4-5-11/h6-11H,4-5H2,1-3H3,(H,17,18)/b13-9+
InChIKeyAVTGIVRSCLGYCU-UKTHLTGXSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.70
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

(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
CID 82308883
(E)-3-(5-fluoro-2-methoxyphenyl)-3-piperidin-4-ylprop-2-enoic acid
CID 98022250
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
CID 82050072
(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
CID 82302738
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 82053950
N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide
CID 110761451
2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 94685963
1-(2-methoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053961
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid (CID 82049690) is (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid is COc1ccc(C(C)C)cc1/C(=C/C(=O)O)C1CC1.
What is the InChIKey of (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid?
The InChIKey is AVTGIVRSCLGYCU-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H20O3/c1-10(2)12-6-7-15(19-3)14(8-12)13(9-16(17)18)11-4-5-11/h6-11H,4-5H2,1-3H3,(H,17,18)/b13-9+.
What are the key properties of (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid?
(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82049690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).