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

C9H10O3 — CID 131239844

IUPAC(E)-6-oxonon-2-en-4-ynoic acid
SMILESCCCC(=O)C#C/C=C/C(=O)O
InChIInChI=1S/C9H10O3/c1-2-5-8(10)6-3-4-7-9(11)12/h4,7H,2,5H2,1H3,(H,11,12)/b7-4+
InChIKeyDPCHVGKMDVMBSS-QPJJXVBHSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds3

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

(E)-6-oxonon-2-en-4-ynoic acid (PubChem CID 131239844) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-6-oxonon-2-en-4-ynoic acid.

Molecular Properties

Compound Name(E)-6-oxonon-2-en-4-ynoic acid
PubChem CID131239844
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(E)-6-oxonon-2-en-4-ynoic acid
SMILESCCCC(=O)C#C/C=C/C(=O)O
InChIInChI=1S/C9H10O3/c1-2-5-8(10)6-3-4-7-9(11)12/h4,7H,2,5H2,1H3,(H,11,12)/b7-4+
InChIKeyDPCHVGKMDVMBSS-QPJJXVBHSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;4-ethylideneheptane
CID 162337305
(E)-6-methylhept-2-en-4-ynoic acid
CID 131243205
dodeca-5,7-diyn-4-one
CID 125494229
but-2-enoic acid;pentan-2-one
CID 175320789
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
(E)-7,7-diethoxyhept-2-en-4-ynoic acid
CID 15271861
(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid
CID 134855222
(E)-hex-2-enoic acid
CID 5282707
but-2-enedioic acid;undecane
CID 157202832
5-butanoyloxypent-2-enoic acid
CID 162252615
CID 11237124
CID 11237124
(E)-10-hydroxydec-2-en-4,6,8-triynoic acid
CID 101411203

Frequently Asked Questions

What is the IUPAC name of (E)-6-oxonon-2-en-4-ynoic acid?
The IUPAC name of (E)-6-oxonon-2-en-4-ynoic acid (CID 131239844) is (E)-6-oxonon-2-en-4-ynoic acid.
What is the SMILES notation for (E)-6-oxonon-2-en-4-ynoic acid?
The canonical SMILES for (E)-6-oxonon-2-en-4-ynoic acid is CCCC(=O)C#C/C=C/C(=O)O.
What is the InChIKey of (E)-6-oxonon-2-en-4-ynoic acid?
The InChIKey is DPCHVGKMDVMBSS-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-5-8(10)6-3-4-7-9(11)12/h4,7H,2,5H2,1H3,(H,11,12)/b7-4+.
What are the key properties of (E)-6-oxonon-2-en-4-ynoic acid?
(E)-6-oxonon-2-en-4-ynoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-oxonon-2-en-4-ynoic acid is sourced from PubChem (CID 131239844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).