heptadeca-6,8-diynoic acid

C17H26O2 — CID 86161368

IUPACheptadeca-6,8-diynoic acid
SMILESCCCCCCCCC#CC#CCCCCC(=O)O
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-8,13-16H2,1H3,(H,18,19)
InChIKeyKLWAUQHEPBBPMR-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.39
Rot. Bonds10

About heptadeca-6,8-diynoic acid

heptadeca-6,8-diynoic acid (PubChem CID 86161368) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is heptadeca-6,8-diynoic acid.

Molecular Properties

Compound Nameheptadeca-6,8-diynoic acid
PubChem CID86161368
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameheptadeca-6,8-diynoic acid
SMILESCCCCCCCCC#CC#CCCCCC(=O)O
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-8,13-16H2,1H3,(H,18,19)
InChIKeyKLWAUQHEPBBPMR-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
nonadeca-10,12-diynoic acid
CID 89160943
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
docosa-4,6-diynoic acid
CID 155657987
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690
pentacos-6-ynoic acid
CID 71542375
dodec-6-ynoic acid
CID 5312609
tricosa-10,12-diynedioic acid
CID 3516470

Frequently Asked Questions

What is the IUPAC name of heptadeca-6,8-diynoic acid?
The IUPAC name of heptadeca-6,8-diynoic acid (CID 86161368) is heptadeca-6,8-diynoic acid.
What is the SMILES notation for heptadeca-6,8-diynoic acid?
The canonical SMILES for heptadeca-6,8-diynoic acid is CCCCCCCCC#CC#CCCCCC(=O)O.
What is the InChIKey of heptadeca-6,8-diynoic acid?
The InChIKey is KLWAUQHEPBBPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-8,13-16H2,1H3,(H,18,19).
What are the key properties of heptadeca-6,8-diynoic acid?
heptadeca-6,8-diynoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-6,8-diynoic acid is sourced from PubChem (CID 86161368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).