buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid

C17H22O2 — CID 175445378

IUPACbuta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=C.C=Cc1ccccc1C
InChIInChI=1S/C9H10.C4H6O2.C4H6/c1-3-9-7-5-4-6-8(9)2;1-3(2)4(5)6;1-3-4-2/h3-7H,1H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyNEQRZLJSGORFBC-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.64
Rot. Bonds3

About buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid

buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid (PubChem CID 175445378) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid
PubChem CID175445378
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namebuta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=C.C=Cc1ccccc1C
InChIInChI=1S/C9H10.C4H6O2.C4H6/c1-3-9-7-5-4-6-8(9)2;1-3(2)4(5)6;1-3-4-2/h3-7H,1H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyNEQRZLJSGORFBC-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 159564409
CID 159564409
1-ethenyl-2-methylbenzene;2-methylprop-1-ene;hydrobromide
CID 174713948
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
1-ethenyl-2-methylbenzene;sulfane
CID 175547085
lithium;1-ethenyl-2-methylbenzene;hydride
CID 174441225
2-methylaniline;2-methylprop-2-enoic acid
CID 175783727
1-ethenyl-2-methylbenzene;trimethylazanium
CID 18465530
1,2-bis(ethenyl)benzene;2-methylprop-2-enamide
CID 70531006
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
ethenoxyethene;1-ethenyl-2-methylbenzene
CID 175558522
calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)
CID 161431336
3-ethenyl-4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
CID 88637309

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid?
The IUPAC name of buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid (CID 175445378) is buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid.
What is the SMILES notation for buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid?
The canonical SMILES for buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC=C.C=Cc1ccccc1C.
What is the InChIKey of buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid?
The InChIKey is NEQRZLJSGORFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C4H6O2.C4H6/c1-3-9-7-5-4-6-8(9)2;1-3(2)4(5)6;1-3-4-2/h3-7H,1H2,2H3;1H2,2H3,(H,5,6);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid?
buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid has a molecular weight of 258.36 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid is sourced from PubChem (CID 175445378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).