(2E,9Z)-8-ethynylundeca-2,9-dienoic acid

C13H18O2 — CID 143345810

IUPAC(2E,9Z)-8-ethynylundeca-2,9-dienoic acid
SMILESC#CC(/C=C\C)CCCC/C=C/C(=O)O
InChIInChI=1S/C13H18O2/c1-3-9-12(4-2)10-7-5-6-8-11-13(14)15/h2-3,8-9,11-12H,5-7,10H2,1H3,(H,14,15)/b9-3-,11-8+
InChIKeyBRFUSVOSSJCTCU-QDFJRPQASA-N
MW206.28 g/mol
LogP3.01
Rot. Bonds7

About (2E,9Z)-8-ethynylundeca-2,9-dienoic acid

(2E,9Z)-8-ethynylundeca-2,9-dienoic acid (PubChem CID 143345810) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2E,9Z)-8-ethynylundeca-2,9-dienoic acid.

Molecular Properties

Compound Name(2E,9Z)-8-ethynylundeca-2,9-dienoic acid
PubChem CID143345810
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2E,9Z)-8-ethynylundeca-2,9-dienoic acid
SMILESC#CC(/C=C\C)CCCC/C=C/C(=O)O
InChIInChI=1S/C13H18O2/c1-3-9-12(4-2)10-7-5-6-8-11-13(14)15/h2-3,8-9,11-12H,5-7,10H2,1H3,(H,14,15)/b9-3-,11-8+
InChIKeyBRFUSVOSSJCTCU-QDFJRPQASA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,10R)-10-hydroxyundec-2-enoic acid
CID 139031700
14-methyl-15-oxopentadec-2-enoic acid
CID 163045646
11-hydroxypentadec-2-enoic acid
CID 162983544
10-methylheptadec-2-enoic acid
CID 176885853
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
(Z)-oct-2-enoic acid
CID 5282713
9,10-dihydroxydec-2-enoic acid
CID 74394352
11,12-dihydroxydodec-2-enoic acid
CID 154629729
15-chlorodocosa-2,13-dienoic acid
CID 173031119
9-methoxyhexadec-2-enoic acid
CID 163192644
8-methylhexadec-2-enedioic acid
CID 150047920

Frequently Asked Questions

What is the IUPAC name of (2E,9Z)-8-ethynylundeca-2,9-dienoic acid?
The IUPAC name of (2E,9Z)-8-ethynylundeca-2,9-dienoic acid (CID 143345810) is (2E,9Z)-8-ethynylundeca-2,9-dienoic acid.
What is the SMILES notation for (2E,9Z)-8-ethynylundeca-2,9-dienoic acid?
The canonical SMILES for (2E,9Z)-8-ethynylundeca-2,9-dienoic acid is C#CC(/C=C\C)CCCC/C=C/C(=O)O.
What is the InChIKey of (2E,9Z)-8-ethynylundeca-2,9-dienoic acid?
The InChIKey is BRFUSVOSSJCTCU-QDFJRPQASA-N. The full InChI is InChI=1S/C13H18O2/c1-3-9-12(4-2)10-7-5-6-8-11-13(14)15/h2-3,8-9,11-12H,5-7,10H2,1H3,(H,14,15)/b9-3-,11-8+.
What are the key properties of (2E,9Z)-8-ethynylundeca-2,9-dienoic acid?
(2E,9Z)-8-ethynylundeca-2,9-dienoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9Z)-8-ethynylundeca-2,9-dienoic acid is sourced from PubChem (CID 143345810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).