nonacosa-1,28-dien-15-yl acetate

C31H58O2 — CID 101064980

IUPACnonacosa-1,28-dien-15-yl acetate
SMILESC=CCCCCCCCCCCCCC(CCCCCCCCCCCCC=C)OC(C)=O
InChIInChI=1S/C31H58O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31(33-30(3)32)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-5,31H,1-2,6-29H2,3H3
InChIKeyVGJGKBIMPHSLFT-UHFFFAOYSA-N
MW462.80 g/mol
LogP10.65
Rot. Bonds27

About nonacosa-1,28-dien-15-yl acetate

nonacosa-1,28-dien-15-yl acetate (PubChem CID 101064980) has the molecular formula C31H58O2 and a molecular weight of 462.80 g/mol. Its IUPAC name is nonacosa-1,28-dien-15-yl acetate.

Molecular Properties

Compound Namenonacosa-1,28-dien-15-yl acetate
PubChem CID101064980
Molecular FormulaC31H58O2
Molecular Weight462.80 g/mol
Exact Mass462.44
IUPAC Namenonacosa-1,28-dien-15-yl acetate
SMILESC=CCCCCCCCCCCCCC(CCCCCCCCCCCCC=C)OC(C)=O
InChIInChI=1S/C31H58O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31(33-30(3)32)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-5,31H,1-2,6-29H2,3H3
InChIKeyVGJGKBIMPHSLFT-UHFFFAOYSA-N
XLogP10.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.80
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetyloxyhex-5-enyl acetate
CID 15000176
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590
tetradec-10-en-5-yl acetate
CID 54019946
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
[(11Z)-tetradeca-11,13-dien-7-yl] acetate
CID 176893926
dec-9-en-3-yl nonanoate
CID 173316270
18-oxononadec-11-en-7-yl acetate
CID 76539164
ethyl 7-(5-acetyloxydec-9-enylsulfonylamino)heptanoate
CID 88805335

Frequently Asked Questions

What is the IUPAC name of nonacosa-1,28-dien-15-yl acetate?
The IUPAC name of nonacosa-1,28-dien-15-yl acetate (CID 101064980) is nonacosa-1,28-dien-15-yl acetate.
What is the SMILES notation for nonacosa-1,28-dien-15-yl acetate?
The canonical SMILES for nonacosa-1,28-dien-15-yl acetate is C=CCCCCCCCCCCCCC(CCCCCCCCCCCCC=C)OC(C)=O.
What is the InChIKey of nonacosa-1,28-dien-15-yl acetate?
The InChIKey is VGJGKBIMPHSLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31(33-30(3)32)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-5,31H,1-2,6-29H2,3H3.
What are the key properties of nonacosa-1,28-dien-15-yl acetate?
nonacosa-1,28-dien-15-yl acetate has a molecular weight of 462.80 g/mol, XLogP of 10.65, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosa-1,28-dien-15-yl acetate is sourced from PubChem (CID 101064980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).