buta-1,3-diene;(E)-2-methylhept-2-enoic acid

C12H20O2 — CID 87527009

IUPACbuta-1,3-diene;(E)-2-methylhept-2-enoic acid
SMILESC=CC=C.CCCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H14O2.C4H6/c1-3-4-5-6-7(2)8(9)10;1-3-4-2/h6H,3-5H2,1-2H3,(H,9,10);3-4H,1-2H2/b7-6+;
InChIKeyHCKJHMMINHVIFD-UHDJGPCESA-N
MW196.29 g/mol
LogP3.57
Rot. Bonds5

About buta-1,3-diene;(E)-2-methylhept-2-enoic acid

buta-1,3-diene;(E)-2-methylhept-2-enoic acid (PubChem CID 87527009) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is buta-1,3-diene;(E)-2-methylhept-2-enoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;(E)-2-methylhept-2-enoic acid
PubChem CID87527009
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namebuta-1,3-diene;(E)-2-methylhept-2-enoic acid
SMILESC=CC=C.CCCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H14O2.C4H6/c1-3-4-5-6-7(2)8(9)10;1-3-4-2/h6H,3-5H2,1-2H3,(H,9,10);3-4H,1-2H2/b7-6+;
InChIKeyHCKJHMMINHVIFD-UHDJGPCESA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
2-methylhept-2-enoic acid;methyl prop-2-enoate
CID 174224350
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2-methylhenicosa-2,12-dienoic acid
CID 73411111
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
CID 172860299

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(E)-2-methylhept-2-enoic acid?
The IUPAC name of buta-1,3-diene;(E)-2-methylhept-2-enoic acid (CID 87527009) is buta-1,3-diene;(E)-2-methylhept-2-enoic acid.
What is the SMILES notation for buta-1,3-diene;(E)-2-methylhept-2-enoic acid?
The canonical SMILES for buta-1,3-diene;(E)-2-methylhept-2-enoic acid is C=CC=C.CCCC/C=C(\C)C(=O)O.
What is the InChIKey of buta-1,3-diene;(E)-2-methylhept-2-enoic acid?
The InChIKey is HCKJHMMINHVIFD-UHDJGPCESA-N. The full InChI is InChI=1S/C8H14O2.C4H6/c1-3-4-5-6-7(2)8(9)10;1-3-4-2/h6H,3-5H2,1-2H3,(H,9,10);3-4H,1-2H2/b7-6+;.
What are the key properties of buta-1,3-diene;(E)-2-methylhept-2-enoic acid?
buta-1,3-diene;(E)-2-methylhept-2-enoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(E)-2-methylhept-2-enoic acid is sourced from PubChem (CID 87527009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).