(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene

C16H18O2 — CID 88655191

IUPAC(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
SMILESC/C=C/C(=O)O.C=CC=CC=Cc1ccccc1
InChIInChI=1S/C12H12.C4H6O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-3-4(5)6/h2-11H,1H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyYIZGKVPULVIFSY-ZPYUXNTASA-N
MW242.32 g/mol
LogP4.09
Rot. Bonds4

About (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene

(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene (PubChem CID 88655191) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene.

Molecular Properties

Compound Name(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
PubChem CID88655191
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
SMILESC/C=C/C(=O)O.C=CC=CC=Cc1ccccc1
InChIInChI=1S/C12H12.C4H6O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-3-4(5)6/h2-11H,1H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyYIZGKVPULVIFSY-ZPYUXNTASA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.09
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

hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
4,4-dimethylpent-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 87778238
(Z)-but-2-enedioic acid;hepta-1,3,5-triene
CID 162332753
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064
7-phenylhepta-1,4,6-trien-3-one
CID 85345780
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene?
The IUPAC name of (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene (CID 88655191) is (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene.
What is the SMILES notation for (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene?
The canonical SMILES for (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene is C/C=C/C(=O)O.C=CC=CC=Cc1ccccc1.
What is the InChIKey of (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene?
The InChIKey is YIZGKVPULVIFSY-ZPYUXNTASA-N. The full InChI is InChI=1S/C12H12.C4H6O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-2-3-4(5)6/h2-11H,1H2;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene?
(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene has a molecular weight of 242.32 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene is sourced from PubChem (CID 88655191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).