heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one

C17H2O — CID 118684823

IUPACheptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=O
InChIInChI=1S/C17H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h1H2
InChIKeyZAGBQJXJFRGUBE-UHFFFAOYSA-N
MW222.20 g/mol
LogP2.33
Rot. Bonds

About heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one

heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one (PubChem CID 118684823) has the molecular formula C17H2O and a molecular weight of 222.20 g/mol. Its IUPAC name is heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one.

Molecular Properties

Compound Nameheptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one
PubChem CID118684823
Molecular FormulaC17H2O
Molecular Weight222.20 g/mol
Exact Mass222.01
IUPAC Nameheptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=O
InChIInChI=1S/C17H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h1H2
InChIKeyZAGBQJXJFRGUBE-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
The IUPAC name of heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one (CID 118684823) is heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one.
What is the SMILES notation for heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
The canonical SMILES for heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=O.
What is the InChIKey of heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
The InChIKey is ZAGBQJXJFRGUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h1H2.
What are the key properties of heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one has a molecular weight of 222.20 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one is sourced from PubChem (CID 118684823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).