icos-13-en-10-yl acetate

C22H42O2 — CID 175361590

IUPACicos-13-en-10-yl acetate
SMILESCCCCCCC=CCCC(CCCCCCCCC)OC(C)=O
InChIInChI=1S/C22H42O2/c1-4-6-8-10-12-14-16-18-20-22(24-21(3)23)19-17-15-13-11-9-7-5-2/h14,16,22H,4-13,15,17-20H2,1-3H3
InChIKeyYFRMZOQAZCDFTI-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds17

About icos-13-en-10-yl acetate

icos-13-en-10-yl acetate (PubChem CID 175361590) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is icos-13-en-10-yl acetate.

Molecular Properties

Compound Nameicos-13-en-10-yl acetate
PubChem CID175361590
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameicos-13-en-10-yl acetate
SMILESCCCCCCC=CCCC(CCCCCCCCC)OC(C)=O
InChIInChI=1S/C22H42O2/c1-4-6-8-10-12-14-16-18-20-22(24-21(3)23)19-17-15-13-11-9-7-5-2/h14,16,22H,4-13,15,17-20H2,1-3H3
InChIKeyYFRMZOQAZCDFTI-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
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

[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
tetradec-10-en-5-yl acetate
CID 54019946
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
18-oxononadec-11-en-7-yl acetate
CID 76539164
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257

Frequently Asked Questions

What is the IUPAC name of icos-13-en-10-yl acetate?
The IUPAC name of icos-13-en-10-yl acetate (CID 175361590) is icos-13-en-10-yl acetate.
What is the SMILES notation for icos-13-en-10-yl acetate?
The canonical SMILES for icos-13-en-10-yl acetate is CCCCCCC=CCCC(CCCCCCCCC)OC(C)=O.
What is the InChIKey of icos-13-en-10-yl acetate?
The InChIKey is YFRMZOQAZCDFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-6-8-10-12-14-16-18-20-22(24-21(3)23)19-17-15-13-11-9-7-5-2/h14,16,22H,4-13,15,17-20H2,1-3H3.
What are the key properties of icos-13-en-10-yl acetate?
icos-13-en-10-yl acetate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icos-13-en-10-yl acetate is sourced from PubChem (CID 175361590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).