3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid

C17H24O2 — CID 122506202

IUPAC3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O.CC(C)(C)C=Cc1ccccc1
InChIInChI=1S/C12H16.C5H8O2/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-3-4(2)5(6)7/h4-10H,1-3H3;2-3H2,1H3,(H,6,7)
InChIKeyIIFSRCOBYLASTK-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.78
Rot. Bonds3

About 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid

3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid (PubChem CID 122506202) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid.

Molecular Properties

Compound Name3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid
PubChem CID122506202
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O.CC(C)(C)C=Cc1ccccc1
InChIInChI=1S/C12H16.C5H8O2/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-3-4(2)5(6)7/h4-10H,1-3H3;2-3H2,1H3,(H,6,7)
InChIKeyIIFSRCOBYLASTK-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.78
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

2-methylidenebutanoic acid;phenol;hydrate
CID 158804771
3,3-dimethylbut-1-enylbenzene;1,2-xylene
CID 173385889
(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
CID 13110783
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
(Z)-3-methyl-1-phenylpent-1-en-3-ol
CID 20841410
2-methylideneheptanoic acid;prop-1-enylbenzene
CID 70583172
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
CID 174312615
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
ethyl prop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67416280
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid?
The IUPAC name of 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid (CID 122506202) is 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid.
What is the SMILES notation for 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid?
The canonical SMILES for 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid is C=C(CC)C(=O)O.CC(C)(C)C=Cc1ccccc1.
What is the InChIKey of 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid?
The InChIKey is IIFSRCOBYLASTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C5H8O2/c1-12(2,3)10-9-11-7-5-4-6-8-11;1-3-4(2)5(6)7/h4-10H,1-3H3;2-3H2,1H3,(H,6,7).
What are the key properties of 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid?
3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid has a molecular weight of 260.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid is sourced from PubChem (CID 122506202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).