heptadeca-8,9-dien-11,13-diynoic acid

C17H22O2 — CID 11680457

IUPACheptadeca-8,9-dien-11,13-diynoic acid
SMILESCCCC#CC#CC=C=CCCCCCCC(=O)O
InChIInChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8,10H,2-3,11-16H2,1H3,(H,18,19)
InChIKeyVMBBTKBMFHKNCM-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.93
Rot. Bonds8

About heptadeca-8,9-dien-11,13-diynoic acid

heptadeca-8,9-dien-11,13-diynoic acid (PubChem CID 11680457) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is heptadeca-8,9-dien-11,13-diynoic acid.

Molecular Properties

Compound Nameheptadeca-8,9-dien-11,13-diynoic acid
PubChem CID11680457
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nameheptadeca-8,9-dien-11,13-diynoic acid
SMILESCCCC#CC#CC=C=CCCCCCCC(=O)O
InChIInChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8,10H,2-3,11-16H2,1H3,(H,18,19)
InChIKeyVMBBTKBMFHKNCM-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of heptadeca-8,9-dien-11,13-diynoic acid?
The IUPAC name of heptadeca-8,9-dien-11,13-diynoic acid (CID 11680457) is heptadeca-8,9-dien-11,13-diynoic acid.
What is the SMILES notation for heptadeca-8,9-dien-11,13-diynoic acid?
The canonical SMILES for heptadeca-8,9-dien-11,13-diynoic acid is CCCC#CC#CC=C=CCCCCCCC(=O)O.
What is the InChIKey of heptadeca-8,9-dien-11,13-diynoic acid?
The InChIKey is VMBBTKBMFHKNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8,10H,2-3,11-16H2,1H3,(H,18,19).
What are the key properties of heptadeca-8,9-dien-11,13-diynoic acid?
heptadeca-8,9-dien-11,13-diynoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-8,9-dien-11,13-diynoic acid is sourced from PubChem (CID 11680457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).