2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid

C13H14O4 — CID 90001381

IUPAC2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid
SMILESC#CC(C)C(=C(CC(=O)O)C(=O)O)C(C)C#C
InChIInChI=1S/C13H14O4/c1-5-8(3)12(9(4)6-2)10(13(16)17)7-11(14)15/h1-2,8-9H,7H2,3-4H3,(H,14,15)(H,16,17)
InChIKeyBIWYCCMJZVGLOS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.38
Rot. Bonds5

About 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid

2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid (PubChem CID 90001381) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid.

Molecular Properties

Compound Name2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid
PubChem CID90001381
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid
SMILESC#CC(C)C(=C(CC(=O)O)C(=O)O)C(C)C#C
InChIInChI=1S/C13H14O4/c1-5-8(3)12(9(4)6-2)10(13(16)17)7-11(14)15/h1-2,8-9H,7H2,3-4H3,(H,14,15)(H,16,17)
InChIKeyBIWYCCMJZVGLOS-UHFFFAOYSA-N
XLogP1.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(3,5-dimethoxyheptan-4-ylidene)butanedioic acid
CID 87194998
2-but-3-yn-2-yl-2-methylbutanedioic acid
CID 88550616
2-[[(2S)-but-3-yn-2-yl]amino]acetic acid
CID 135221499
2-(difluoromethylidene)butanedioic acid
CID 87966309
N,N'-bis(but-3-yn-2-yl)decanediamide
CID 142746556
4-methylhex-5-ynoic acid
CID 54051986
(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
CID 103267080
2-but-3-yn-2-ylsulfanylacetic acid
CID 12631139
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
acetic acid;but-3-yn-2-ol
CID 71353885
2-imino-4-methylhex-5-ynoic acid
CID 174775404
N-but-3-yn-2-yl-4-hydroxybutanamide
CID 114420372

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid?
The IUPAC name of 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid (CID 90001381) is 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid.
What is the SMILES notation for 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid?
The canonical SMILES for 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid is C#CC(C)C(=C(CC(=O)O)C(=O)O)C(C)C#C.
What is the InChIKey of 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid?
The InChIKey is BIWYCCMJZVGLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-5-8(3)12(9(4)6-2)10(13(16)17)7-11(14)15/h1-2,8-9H,7H2,3-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid?
2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylhepta-1,6-diyn-4-ylidene)butanedioic acid is sourced from PubChem (CID 90001381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).