2,2-bis(prop-2-ynyl)pentanedioic acid

C11H12O4 — CID 88551261

IUPAC2,2-bis(prop-2-ynyl)pentanedioic acid
SMILESC#CCC(CC#C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H12O4/c1-3-6-11(7-4-2,10(14)15)8-5-9(12)13/h1-2H,5-8H2,(H,12,13)(H,14,15)
InChIKeyFPKYWKCCVFIRQQ-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.97
Rot. Bonds6

About 2,2-bis(prop-2-ynyl)pentanedioic acid

2,2-bis(prop-2-ynyl)pentanedioic acid (PubChem CID 88551261) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2,2-bis(prop-2-ynyl)pentanedioic acid.

Molecular Properties

Compound Name2,2-bis(prop-2-ynyl)pentanedioic acid
PubChem CID88551261
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2,2-bis(prop-2-ynyl)pentanedioic acid
SMILESC#CCC(CC#C)(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H12O4/c1-3-6-11(7-4-2,10(14)15)8-5-9(12)13/h1-2H,5-8H2,(H,12,13)(H,14,15)
InChIKeyFPKYWKCCVFIRQQ-UHFFFAOYSA-N
XLogP0.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid
CID 87891825
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2-fluoro-2-prop-2-ynylpropanedioic acid
CID 122239544
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
2,2-bis(ethenoxymethyl)pentanedioic acid
CID 90257136
4,4-dihydroxyheptanedioic acid
CID 87892288
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
4,4-bis(phosphanyl)heptanedioic acid
CID 174834569

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-ynyl)pentanedioic acid?
The IUPAC name of 2,2-bis(prop-2-ynyl)pentanedioic acid (CID 88551261) is 2,2-bis(prop-2-ynyl)pentanedioic acid.
What is the SMILES notation for 2,2-bis(prop-2-ynyl)pentanedioic acid?
The canonical SMILES for 2,2-bis(prop-2-ynyl)pentanedioic acid is C#CCC(CC#C)(CCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(prop-2-ynyl)pentanedioic acid?
The InChIKey is FPKYWKCCVFIRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-6-11(7-4-2,10(14)15)8-5-9(12)13/h1-2H,5-8H2,(H,12,13)(H,14,15).
What are the key properties of 2,2-bis(prop-2-ynyl)pentanedioic acid?
2,2-bis(prop-2-ynyl)pentanedioic acid has a molecular weight of 208.21 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-ynyl)pentanedioic acid is sourced from PubChem (CID 88551261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).