buta-1,3-dienylbenzene;2-methylprop-2-enoic acid

C14H16O2 — CID 160671566

IUPACbuta-1,3-dienylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=Cc1ccccc1
InChIInChI=1S/C10H10.C4H6O2/c1-2-3-7-10-8-5-4-6-9-10;1-3(2)4(5)6/h2-9H,1H2;1H2,2H3,(H,5,6)
InChIKeyRMZLQVAKWDSGRU-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.53
Rot. Bonds3

About buta-1,3-dienylbenzene;2-methylprop-2-enoic acid

buta-1,3-dienylbenzene;2-methylprop-2-enoic acid (PubChem CID 160671566) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is buta-1,3-dienylbenzene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebuta-1,3-dienylbenzene;2-methylprop-2-enoic acid
PubChem CID160671566
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namebuta-1,3-dienylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=Cc1ccccc1
InChIInChI=1S/C10H10.C4H6O2/c1-2-3-7-10-8-5-4-6-9-10;1-3(2)4(5)6/h2-9H,1H2;1H2,2H3,(H,5,6)
InChIKeyRMZLQVAKWDSGRU-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.53
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

bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
anthracene;2-methylprop-2-enoic acid;styrene
CID 159809199
(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
CID 88655191

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienylbenzene;2-methylprop-2-enoic acid?
The IUPAC name of buta-1,3-dienylbenzene;2-methylprop-2-enoic acid (CID 160671566) is buta-1,3-dienylbenzene;2-methylprop-2-enoic acid.
What is the SMILES notation for buta-1,3-dienylbenzene;2-methylprop-2-enoic acid?
The canonical SMILES for buta-1,3-dienylbenzene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC=Cc1ccccc1.
What is the InChIKey of buta-1,3-dienylbenzene;2-methylprop-2-enoic acid?
The InChIKey is RMZLQVAKWDSGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C4H6O2/c1-2-3-7-10-8-5-4-6-9-10;1-3(2)4(5)6/h2-9H,1H2;1H2,2H3,(H,5,6).
What are the key properties of buta-1,3-dienylbenzene;2-methylprop-2-enoic acid?
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid has a molecular weight of 216.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienylbenzene;2-methylprop-2-enoic acid is sourced from PubChem (CID 160671566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).