1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid

C13H18O2 — CID 159804080

IUPAC1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C3H4O2/c1-8(2)10-6-4-9(3)5-7-10;1-2-3(4)5/h4-8H,1-3H3;2H,1H2,(H,4,5)
InChIKeyNKDZDPVLVJAFEE-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.38
Rot. Bonds2

About 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid

1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid (PubChem CID 159804080) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
PubChem CID159804080
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C3H4O2/c1-8(2)10-6-4-9(3)5-7-10;1-2-3(4)5/h4-8H,1-3H3;2H,1H2,(H,4,5)
InChIKeyNKDZDPVLVJAFEE-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.38
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

prop-2-enoic acid;1,4-xylene
CID 67822281
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478
bis(dichloroosmium);bis(1-methyl-4-propan-2-ylbenzene)
CID 10952856

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid?
The IUPAC name of 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid (CID 159804080) is 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid.
What is the SMILES notation for 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid?
The canonical SMILES for 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid is C=CC(=O)O.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid?
The InChIKey is NKDZDPVLVJAFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C3H4O2/c1-8(2)10-6-4-9(3)5-7-10;1-2-3(4)5/h4-8H,1-3H3;2H,1H2,(H,4,5).
What are the key properties of 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid?
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid is sourced from PubChem (CID 159804080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).