3-ethyltridec-12-en-3-yl acetate

C17H32O2 — CID 15415275

IUPAC3-ethyltridec-12-en-3-yl acetate
SMILESC=CCCCCCCCCC(CC)(CC)OC(C)=O
InChIInChI=1S/C17H32O2/c1-5-8-9-10-11-12-13-14-15-17(6-2,7-3)19-16(4)18/h5H,1,6-15H2,2-4H3
InChIKeyIGZQJHWPIGCKHD-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds12

About 3-ethyltridec-12-en-3-yl acetate

3-ethyltridec-12-en-3-yl acetate (PubChem CID 15415275) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-ethyltridec-12-en-3-yl acetate.

Molecular Properties

Compound Name3-ethyltridec-12-en-3-yl acetate
PubChem CID15415275
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name3-ethyltridec-12-en-3-yl acetate
SMILESC=CCCCCCCCCC(CC)(CC)OC(C)=O
InChIInChI=1S/C17H32O2/c1-5-8-9-10-11-12-13-14-15-17(6-2,7-3)19-16(4)18/h5H,1,6-15H2,2-4H3
InChIKeyIGZQJHWPIGCKHD-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.42
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

3-ethylundec-10-en-3-yloxysilane
CID 173196898
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
2-ethyl-2-fluoronon-8-enoic acid
CID 166852620
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
acetic acid;oct-1-ene
CID 159976970
5-propyldecan-5-yl acetate
CID 172855546
(2-acetyloxy-2-ethylhexyl) acetate
CID 131843569
acetic acid;octadec-1-ene;zinc
CID 175392389
hex-5-enyl acetate
CID 537536
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961

Frequently Asked Questions

What is the IUPAC name of 3-ethyltridec-12-en-3-yl acetate?
The IUPAC name of 3-ethyltridec-12-en-3-yl acetate (CID 15415275) is 3-ethyltridec-12-en-3-yl acetate.
What is the SMILES notation for 3-ethyltridec-12-en-3-yl acetate?
The canonical SMILES for 3-ethyltridec-12-en-3-yl acetate is C=CCCCCCCCCC(CC)(CC)OC(C)=O.
What is the InChIKey of 3-ethyltridec-12-en-3-yl acetate?
The InChIKey is IGZQJHWPIGCKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-8-9-10-11-12-13-14-15-17(6-2,7-3)19-16(4)18/h5H,1,6-15H2,2-4H3.
What are the key properties of 3-ethyltridec-12-en-3-yl acetate?
3-ethyltridec-12-en-3-yl acetate has a molecular weight of 268.44 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyltridec-12-en-3-yl acetate is sourced from PubChem (CID 15415275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).