cyclohepta-1,3,5-trien-1-ylmethyl butanoate

C12H16O2 — CID 142997706

IUPACcyclohepta-1,3,5-trien-1-ylmethyl butanoate
SMILESCCCC(=O)OCC1=CC=CC=CC1
InChIInChI=1S/C12H16O2/c1-2-7-12(13)14-10-11-8-5-3-4-6-9-11/h3-6,8H,2,7,9-10H2,1H3
InChIKeyNPXQWCUIMAIQDO-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.77
Rot. Bonds4

About cyclohepta-1,3,5-trien-1-ylmethyl butanoate

cyclohepta-1,3,5-trien-1-ylmethyl butanoate (PubChem CID 142997706) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is cyclohepta-1,3,5-trien-1-ylmethyl butanoate.

Molecular Properties

Compound Namecyclohepta-1,3,5-trien-1-ylmethyl butanoate
PubChem CID142997706
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namecyclohepta-1,3,5-trien-1-ylmethyl butanoate
SMILESCCCC(=O)OCC1=CC=CC=CC1
InChIInChI=1S/C12H16O2/c1-2-7-12(13)14-10-11-8-5-3-4-6-9-11/h3-6,8H,2,7,9-10H2,1H3
InChIKeyNPXQWCUIMAIQDO-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohepta-1,3,5-trien-1-ylmethyl 5-amino-2,5-dioxopentanoate
CID 146631325
(2,4,6-trimethylphenyl)methyl butanoate
CID 172847723
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
(2,6-dichlorophenyl)methyl butanoate
CID 18398420
benzyl butanoate;propanoic acid
CID 175271849
2-butanoyloxyethyl butanoate;methane
CID 161018761
pentyl butanoate
CID 10890
benzyl butanoate isocyanate
CID 22617239
(2,3-dimethylphenyl)methyl butanoate
CID 71330458
(3,5,6-trimethylpyrazin-2-yl)methyl butanoate
CID 141222364

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl butanoate?
The IUPAC name of cyclohepta-1,3,5-trien-1-ylmethyl butanoate (CID 142997706) is cyclohepta-1,3,5-trien-1-ylmethyl butanoate.
What is the SMILES notation for cyclohepta-1,3,5-trien-1-ylmethyl butanoate?
The canonical SMILES for cyclohepta-1,3,5-trien-1-ylmethyl butanoate is CCCC(=O)OCC1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-trien-1-ylmethyl butanoate?
The InChIKey is NPXQWCUIMAIQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-7-12(13)14-10-11-8-5-3-4-6-9-11/h3-6,8H,2,7,9-10H2,1H3.
What are the key properties of cyclohepta-1,3,5-trien-1-ylmethyl butanoate?
cyclohepta-1,3,5-trien-1-ylmethyl butanoate has a molecular weight of 192.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-trien-1-ylmethyl butanoate is sourced from PubChem (CID 142997706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).