3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate

C22H22O3 — CID 154418602

IUPAC3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate
SMILESCC(C)CCOC(=O)Cc1ccc2c(=O)c3ccccc3ccc2c1
InChIInChI=1S/C22H22O3/c1-15(2)11-12-25-21(23)14-16-7-10-20-18(13-16)9-8-17-5-3-4-6-19(17)22(20)24/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyIJEANJKYZBNDNA-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.49
Rot. Bonds5

About 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate

3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate (PubChem CID 154418602) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate
PubChem CID154418602
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate
SMILESCC(C)CCOC(=O)Cc1ccc2c(=O)c3ccccc3ccc2c1
InChIInChI=1S/C22H22O3/c1-15(2)11-12-25-21(23)14-16-7-10-20-18(13-16)9-8-17-5-3-4-6-19(17)22(20)24/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyIJEANJKYZBNDNA-UHFFFAOYSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbutyl 2-phenylacetate
CID 7600
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
trimethyl-[2-(2-naphthalen-2-ylacetyl)oxyethyl]azanium
CID 15225296
6-(2,2-diethoxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 21409389
2-(2-naphthalen-2-ylacetyl)oxyethyl 2-methylprop-2-enoate
CID 101047899
ethoxybenzene;3-methylbutyl 2-phenylacetate
CID 174913465
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
2-phenanthren-2-yloxyethyl 2-methylpropanoate
CID 130451688
hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 21439154
iodo 2-naphthalen-2-ylacetate
CID 129274840
CID 162695032
CID 162695032
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate?
The IUPAC name of 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate (CID 154418602) is 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate.
What is the SMILES notation for 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate?
The canonical SMILES for 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate is CC(C)CCOC(=O)Cc1ccc2c(=O)c3ccccc3ccc2c1.
What is the InChIKey of 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate?
The InChIKey is IJEANJKYZBNDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-15(2)11-12-25-21(23)14-16-7-10-20-18(13-16)9-8-17-5-3-4-6-19(17)22(20)24/h3-10,13,15H,11-12,14H2,1-2H3.
What are the key properties of 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate?
3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate has a molecular weight of 334.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate is sourced from PubChem (CID 154418602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).