(E)-6-methylhept-2-en-4-ynoic acid

C8H10O2 — CID 131243205

IUPAC(E)-6-methylhept-2-en-4-ynoic acid
SMILESCC(C)C#C/C=C/C(=O)O
InChIInChI=1S/C8H10O2/c1-7(2)5-3-4-6-8(9)10/h4,6-7H,1-2H3,(H,9,10)/b6-4+
InChIKeyWVYSCPCQPLUBKD-GQCTYLIASA-N
MW138.17 g/mol
LogP1.29
Rot. Bonds1

About (E)-6-methylhept-2-en-4-ynoic acid

(E)-6-methylhept-2-en-4-ynoic acid (PubChem CID 131243205) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (E)-6-methylhept-2-en-4-ynoic acid.

Molecular Properties

Compound Name(E)-6-methylhept-2-en-4-ynoic acid
PubChem CID131243205
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(E)-6-methylhept-2-en-4-ynoic acid
SMILESCC(C)C#C/C=C/C(=O)O
InChIInChI=1S/C8H10O2/c1-7(2)5-3-4-6-8(9)10/h4,6-7H,1-2H3,(H,9,10)/b6-4+
InChIKeyWVYSCPCQPLUBKD-GQCTYLIASA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
(E)-6-oxonon-2-en-4-ynoic acid
CID 131239844
(E)-7,7-diethoxyhept-2-en-4-ynoic acid
CID 15271861
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
pent-2-en-4-ynoic acid
CID 54170005
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
(E)-10-hydroxydec-2-en-4,6,8-triynoic acid
CID 101411203
but-2-enedioic acid;propane-1,2-diol
CID 71366935
(E)-5-hydroxy-4-oxohex-2-enoic acid
CID 134350395
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
(E)-4-fluoropent-2-enoic acid
CID 87509994
but-2-enedioic acid;propan-2-ylhydrazine
CID 159437299

Frequently Asked Questions

What is the IUPAC name of (E)-6-methylhept-2-en-4-ynoic acid?
The IUPAC name of (E)-6-methylhept-2-en-4-ynoic acid (CID 131243205) is (E)-6-methylhept-2-en-4-ynoic acid.
What is the SMILES notation for (E)-6-methylhept-2-en-4-ynoic acid?
The canonical SMILES for (E)-6-methylhept-2-en-4-ynoic acid is CC(C)C#C/C=C/C(=O)O.
What is the InChIKey of (E)-6-methylhept-2-en-4-ynoic acid?
The InChIKey is WVYSCPCQPLUBKD-GQCTYLIASA-N. The full InChI is InChI=1S/C8H10O2/c1-7(2)5-3-4-6-8(9)10/h4,6-7H,1-2H3,(H,9,10)/b6-4+.
What are the key properties of (E)-6-methylhept-2-en-4-ynoic acid?
(E)-6-methylhept-2-en-4-ynoic acid has a molecular weight of 138.17 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methylhept-2-en-4-ynoic acid is sourced from PubChem (CID 131243205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).