(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid

C16H22O2 — CID 82086217

IUPAC(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)14-7-5-13(6-8-14)9-15(12(3)4)10-16(17)18/h5-8,10-12H,9H2,1-4H3,(H,17,18)/b15-10-
InChIKeyCSAFBTPSXAZFJI-GDNBJRDFSA-N
MW246.35 g/mol
LogP4.02
Rot. Bonds5

About (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid

(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid (PubChem CID 82086217) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
PubChem CID82086217
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)14-7-5-13(6-8-14)9-15(12(3)4)10-16(17)18/h5-8,10-12H,9H2,1-4H3,(H,17,18)/b15-10-
InChIKeyCSAFBTPSXAZFJI-GDNBJRDFSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid
CID 82049357
(E)-1-(4-propan-2-ylphenyl)hex-3-en-2-one
CID 103454334
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
1-(3-ethyl-2-pyridinyl)-2-(4-propan-2-ylphenyl)ethanone
CID 82730236
3-[[2-(4-propan-2-ylphenyl)acetyl]amino]propylcarbamic acid
CID 71019277
4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
CID 76927345
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 171318112
1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
CID 79494965
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
The IUPAC name of (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid (CID 82086217) is (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid.
What is the SMILES notation for (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
The canonical SMILES for (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid is CC(C)/C(=C\C(=O)O)Cc1ccc(C(C)C)cc1.
What is the InChIKey of (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
The InChIKey is CSAFBTPSXAZFJI-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)14-7-5-13(6-8-14)9-15(12(3)4)10-16(17)18/h5-8,10-12H,9H2,1-4H3,(H,17,18)/b15-10-.
What are the key properties of (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid?
(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid is sourced from PubChem (CID 82086217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).