ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid

C10H14O2 — CID 87267280

IUPACethene;3-ethenyl-2-methylpenta-2,4-dienoic acid
SMILESC=C.C=CC(C=C)=C(C)C(=O)O
InChIInChI=1S/C8H10O2.C2H4/c1-4-7(5-2)6(3)8(9)10;1-2/h4-5H,1-2H2,3H3,(H,9,10);1-2H2
InChIKeyIXVZECFQDKTEGR-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.56
Rot. Bonds3

About ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid

ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid (PubChem CID 87267280) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Nameethene;3-ethenyl-2-methylpenta-2,4-dienoic acid
PubChem CID87267280
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethene;3-ethenyl-2-methylpenta-2,4-dienoic acid
SMILESC=C.C=CC(C=C)=C(C)C(=O)O
InChIInChI=1S/C8H10O2.C2H4/c1-4-7(5-2)6(3)8(9)10;1-2/h4-5H,1-2H2,3H3,(H,9,10);1-2H2
InChIKeyIXVZECFQDKTEGR-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid
CID 174384517
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
3-ethenoxy-2-methylbut-2-enoic acid
CID 173002780
acetic acid;chloroethene;ethene
CID 88762301
acetic acid;2-methylbuta-1,3-diene
CID 162329319
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
acetic acid;ethene
CID 172797220
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
but-3-en-2-one;hydrochloride
CID 172746503

Frequently Asked Questions

What is the IUPAC name of ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid?
The IUPAC name of ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid (CID 87267280) is ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid is C=C.C=CC(C=C)=C(C)C(=O)O.
What is the InChIKey of ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid?
The InChIKey is IXVZECFQDKTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C2H4/c1-4-7(5-2)6(3)8(9)10;1-2/h4-5H,1-2H2,3H3,(H,9,10);1-2H2.
What are the key properties of ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid?
ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 87267280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).