2-but-2-ynyl-3-methylhept-5-ynoic acid

C12H16O2 — CID 20820808

IUPAC2-but-2-ynyl-3-methylhept-5-ynoic acid
SMILESCC#CCC(C)C(CC#CC)C(=O)O
InChIInChI=1S/C12H16O2/c1-4-6-8-10(3)11(12(13)14)9-7-5-2/h10-11H,8-9H2,1-3H3,(H,13,14)
InChIKeyUYSDJSBMLXLPNJ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.15
Rot. Bonds4

About 2-but-2-ynyl-3-methylhept-5-ynoic acid

2-but-2-ynyl-3-methylhept-5-ynoic acid (PubChem CID 20820808) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-but-2-ynyl-3-methylhept-5-ynoic acid.

Molecular Properties

Compound Name2-but-2-ynyl-3-methylhept-5-ynoic acid
PubChem CID20820808
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-but-2-ynyl-3-methylhept-5-ynoic acid
SMILESCC#CCC(C)C(CC#CC)C(=O)O
InChIInChI=1S/C12H16O2/c1-4-6-8-10(3)11(12(13)14)9-7-5-2/h10-11H,8-9H2,1-3H3,(H,13,14)
InChIKeyUYSDJSBMLXLPNJ-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-ynyl-3-methylbutanedioic acid
CID 87880799
2-pyrrolidin-1-ylhex-4-ynoic acid
CID 142014835
2-but-2-ynoxycarbonyl-3-methylbutanoic acid
CID 130219836
(3S,4R)-4-methyloct-1-en-6-yn-3-ol
CID 91492404
2-cyclopentylhex-4-ynoic acid
CID 112569276
2-methyloct-6-ynoic acid
CID 104813708
hex-4-yne-2-sulfonic acid
CID 54044964
2-(4-aminobutyl)hex-4-ynoic acid
CID 104681385
bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
tert-butyl N-[(2R)-hex-4-yn-2-yl]carbamate
CID 163670253
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid
CID 163193438
1,1,1-trifluorohept-5-yn-3-ol
CID 62311577

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-3-methylhept-5-ynoic acid?
The IUPAC name of 2-but-2-ynyl-3-methylhept-5-ynoic acid (CID 20820808) is 2-but-2-ynyl-3-methylhept-5-ynoic acid.
What is the SMILES notation for 2-but-2-ynyl-3-methylhept-5-ynoic acid?
The canonical SMILES for 2-but-2-ynyl-3-methylhept-5-ynoic acid is CC#CCC(C)C(CC#CC)C(=O)O.
What is the InChIKey of 2-but-2-ynyl-3-methylhept-5-ynoic acid?
The InChIKey is UYSDJSBMLXLPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-6-8-10(3)11(12(13)14)9-7-5-2/h10-11H,8-9H2,1-3H3,(H,13,14).
What are the key properties of 2-but-2-ynyl-3-methylhept-5-ynoic acid?
2-but-2-ynyl-3-methylhept-5-ynoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-3-methylhept-5-ynoic acid is sourced from PubChem (CID 20820808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).