ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate

C18H28O2 — CID 170755975

IUPACethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate
SMILESCC.CC/C=C(\CC)c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C16H22O2.C2H6/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-16(17)18-6-3;1-2/h7-11H,4-6,12H2,1-3H3;1-2H3/b14-7+;
InChIKeyXDQCRKPRZZGTON-FJUODKGNSA-N
MW276.42 g/mol
LogP5.02
Rot. Bonds6

About ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate

ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate (PubChem CID 170755975) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate
PubChem CID170755975
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate
SMILESCC.CC/C=C(\CC)c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C16H22O2.C2H6/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-16(17)18-6-3;1-2/h7-11H,4-6,12H2,1-3H3;1-2H3/b14-7+;
InChIKeyXDQCRKPRZZGTON-FJUODKGNSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate?
The IUPAC name of ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate (CID 170755975) is ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate?
The canonical SMILES for ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate is CC.CC/C=C(\CC)c1ccc(CC(=O)OCC)cc1.
What is the InChIKey of ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate?
The InChIKey is XDQCRKPRZZGTON-FJUODKGNSA-N. The full InChI is InChI=1S/C16H22O2.C2H6/c1-4-7-14(5-2)15-10-8-13(9-11-15)12-16(17)18-6-3;1-2/h7-11H,4-6,12H2,1-3H3;1-2H3/b14-7+;.
What are the key properties of ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate?
ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate has a molecular weight of 276.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate is sourced from PubChem (CID 170755975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).