2-nona-3,5-diynylpropanedioic acid

C12H14O4 — CID 139974254

IUPAC2-nona-3,5-diynylpropanedioic acid
SMILESCCCC#CC#CCCC(C(=O)O)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-3,8-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyMGGMMXCLRWDSSS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.36
Rot. Bonds5

About 2-nona-3,5-diynylpropanedioic acid

2-nona-3,5-diynylpropanedioic acid (PubChem CID 139974254) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-nona-3,5-diynylpropanedioic acid.

Molecular Properties

Compound Name2-nona-3,5-diynylpropanedioic acid
PubChem CID139974254
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-nona-3,5-diynylpropanedioic acid
SMILESCCCC#CC#CCCC(C(=O)O)C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-3,8-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyMGGMMXCLRWDSSS-UHFFFAOYSA-N
XLogP1.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hexadeca-4,6,10,12-tetraynoic acid
CID 168864619
diethyl 2-hex-3-ynylpropanedioate
CID 57494783
octa-2,4-diynoate
CID 5247370
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-nonacosylpropanedioic acid
CID 19851286
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
dihydroxy(oxo)phosphanium;2-propylpropanedioic acid
CID 174636212
2-octylpropanedioic acid
CID 12972
non-5-yn-2-one
CID 14901661
2-icosylpropanedioic acid
CID 11582738
2-hydroxypentadeca-4,6-diynoic acid
CID 87615979

Frequently Asked Questions

What is the IUPAC name of 2-nona-3,5-diynylpropanedioic acid?
The IUPAC name of 2-nona-3,5-diynylpropanedioic acid (CID 139974254) is 2-nona-3,5-diynylpropanedioic acid.
What is the SMILES notation for 2-nona-3,5-diynylpropanedioic acid?
The canonical SMILES for 2-nona-3,5-diynylpropanedioic acid is CCCC#CC#CCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-nona-3,5-diynylpropanedioic acid?
The InChIKey is MGGMMXCLRWDSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-3,8-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-nona-3,5-diynylpropanedioic acid?
2-nona-3,5-diynylpropanedioic acid has a molecular weight of 222.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nona-3,5-diynylpropanedioic acid is sourced from PubChem (CID 139974254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).