(E)-2-methyltridec-2-en-4,6-diynoic acid

C14H18O2 — CID 101092837

IUPAC(E)-2-methyltridec-2-en-4,6-diynoic acid
SMILESCCCCCCC#CC#C/C=C(\C)C(=O)O
InChIInChI=1S/C14H18O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h12H,3-7H2,1-2H3,(H,15,16)/b13-12+
InChIKeyIYRHQPXWQRCPRN-OUKQBFOZSA-N
MW218.30 g/mol
LogP2.99
Rot. Bonds5

About (E)-2-methyltridec-2-en-4,6-diynoic acid

(E)-2-methyltridec-2-en-4,6-diynoic acid (PubChem CID 101092837) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-2-methyltridec-2-en-4,6-diynoic acid.

Molecular Properties

Compound Name(E)-2-methyltridec-2-en-4,6-diynoic acid
PubChem CID101092837
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-2-methyltridec-2-en-4,6-diynoic acid
SMILESCCCCCCC#CC#C/C=C(\C)C(=O)O
InChIInChI=1S/C14H18O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h12H,3-7H2,1-2H3,(H,15,16)/b13-12+
InChIKeyIYRHQPXWQRCPRN-OUKQBFOZSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.99
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

docosa-4,6-diynoic acid
CID 155657987
tricosa-2,4-diynal
CID 173210642
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
octadeca-8,10-diynoic acid
CID 5312666
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
carbonic acid;tetradec-7-yne
CID 90353944
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
triaconta-14,16-diynal
CID 54246373
tricosa-10,12-diynal
CID 54454154

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyltridec-2-en-4,6-diynoic acid?
The IUPAC name of (E)-2-methyltridec-2-en-4,6-diynoic acid (CID 101092837) is (E)-2-methyltridec-2-en-4,6-diynoic acid.
What is the SMILES notation for (E)-2-methyltridec-2-en-4,6-diynoic acid?
The canonical SMILES for (E)-2-methyltridec-2-en-4,6-diynoic acid is CCCCCCC#CC#C/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyltridec-2-en-4,6-diynoic acid?
The InChIKey is IYRHQPXWQRCPRN-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h12H,3-7H2,1-2H3,(H,15,16)/b13-12+.
What are the key properties of (E)-2-methyltridec-2-en-4,6-diynoic acid?
(E)-2-methyltridec-2-en-4,6-diynoic acid has a molecular weight of 218.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyltridec-2-en-4,6-diynoic acid is sourced from PubChem (CID 101092837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).