[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate

C16H18O2 — CID 162878822

IUPAC[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate
SMILESCC#CC#CC#C/C=C/CC[C@@H](CC)OC(C)=O
InChIInChI=1S/C16H18O2/c1-4-6-7-8-9-10-11-12-13-14-16(5-2)18-15(3)17/h11-12,16H,5,13-14H2,1-3H3/b12-11+/t16-/m1/s1
InChIKeySJTCRARDBAAKKS-LPQFERQCSA-N
MW242.32 g/mol
LogP2.69
Rot. Bonds5

About [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate

[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate (PubChem CID 162878822) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate
PubChem CID162878822
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate
SMILESCC#CC#CC#C/C=C/CC[C@@H](CC)OC(C)=O
InChIInChI=1S/C16H18O2/c1-4-6-7-8-9-10-11-12-13-14-16(5-2)18-15(3)17/h11-12,16H,5,13-14H2,1-3H3/b12-11+/t16-/m1/s1
InChIKeySJTCRARDBAAKKS-LPQFERQCSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Decenyl acetate, (4Z)-
CID 5352830
4E,7Z-Tridecadienyl acetate
CID 6437421
(6E,12E)-Tetradeca-6,12-diene-8,10-diyne-1,3-diol diacetate
CID 13986101
1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne
CID 15558632
5-Tetradecen-1-ol, acetate, (Z)-
CID 5363545
4E,6Z,10Z-Hexadecatrienyl acetate
CID 13560375
4E,6E,10Z-Hexadecatrienyl acetate
CID 13560376
(E,Z)-3,8-Tetradecadien-1-ol acetate
CID 9921292
6,8,12,14-Hexadecatetraen-10-yn-1-ol acetate
CID 6439780
5E-Tetradecenyl acetate
CID 5352889
6,11-Hexadecadien-1-ol, acetate, (E,Z)-
CID 6440740
4E-Decenyl acetate
CID 6533180

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate?
The IUPAC name of [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate (CID 162878822) is [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate.
What is the SMILES notation for [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate?
The canonical SMILES for [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate is CC#CC#CC#C/C=C/CC[C@@H](CC)OC(C)=O.
What is the InChIKey of [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate?
The InChIKey is SJTCRARDBAAKKS-LPQFERQCSA-N. The full InChI is InChI=1S/C16H18O2/c1-4-6-7-8-9-10-11-12-13-14-16(5-2)18-15(3)17/h11-12,16H,5,13-14H2,1-3H3/b12-11+/t16-/m1/s1.
What are the key properties of [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate?
[(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate has a molecular weight of 242.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-tetradec-6-en-8,10,12-triyn-3-yl] acetate is sourced from PubChem (CID 162878822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).