nonadec-18-enyl acetate

C21H40O2 — CID 87443633

IUPACnonadec-18-enyl acetate
SMILESC=CCCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(2)22/h3H,1,4-20H2,2H3
InChIKeyRLCNZSNYGIMCTR-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds18

About nonadec-18-enyl acetate

nonadec-18-enyl acetate (PubChem CID 87443633) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is nonadec-18-enyl acetate.

Molecular Properties

Compound Namenonadec-18-enyl acetate
PubChem CID87443633
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namenonadec-18-enyl acetate
SMILESC=CCCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(2)22/h3H,1,4-20H2,2H3
InChIKeyRLCNZSNYGIMCTR-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
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

pentadec-14-enyl acetate
CID 87443745
hex-5-enyl acetate
CID 537536
tetradeca-4,6,13-trienyl acetate
CID 162896966
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
11-acetyloxyundecyl acetate
CID 87784419
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
oct-7-enyl 2-methylpropanoate
CID 87633860
6-hydroxyiminohexyl acetate
CID 88608680
hexadec-15-enyl carbonochloridate
CID 139984771
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942

Frequently Asked Questions

What is the IUPAC name of nonadec-18-enyl acetate?
The IUPAC name of nonadec-18-enyl acetate (CID 87443633) is nonadec-18-enyl acetate.
What is the SMILES notation for nonadec-18-enyl acetate?
The canonical SMILES for nonadec-18-enyl acetate is C=CCCCCCCCCCCCCCCCCCOC(C)=O.
What is the InChIKey of nonadec-18-enyl acetate?
The InChIKey is RLCNZSNYGIMCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(2)22/h3H,1,4-20H2,2H3.
What are the key properties of nonadec-18-enyl acetate?
nonadec-18-enyl acetate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadec-18-enyl acetate is sourced from PubChem (CID 87443633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).