(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol

C13H16O — CID 18711220

IUPAC(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol
SMILESC/C(CO)=C(/C)c1ccc2c(c1)CC2
InChIInChI=1S/C13H16O/c1-9(8-14)10(2)12-5-3-11-4-6-13(11)7-12/h3,5,7,14H,4,6,8H2,1-2H3/b10-9+
InChIKeyPDWSLWROLYGVPW-MDZDMXLPSA-N
MW188.27 g/mol
LogP2.57
Rot. Bonds2

About (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol

(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol (PubChem CID 18711220) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol
PubChem CID18711220
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol
SMILESC/C(CO)=C(/C)c1ccc2c(c1)CC2
InChIInChI=1S/C13H16O/c1-9(8-14)10(2)12-5-3-11-4-6-13(11)7-12/h3,5,7,14H,4,6,8H2,1-2H3/b10-9+
InChIKeyPDWSLWROLYGVPW-MDZDMXLPSA-N
XLogP2.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol (CID 18711220) is (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol is C/C(CO)=C(/C)c1ccc2c(c1)CC2.
What is the InChIKey of (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol?
The InChIKey is PDWSLWROLYGVPW-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16O/c1-9(8-14)10(2)12-5-3-11-4-6-13(11)7-12/h3,5,7,14H,4,6,8H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol?
(E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol has a molecular weight of 188.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-en-1-ol is sourced from PubChem (CID 18711220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).