3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate

C33H44O6 — CID 146507364

IUPAC3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate
SMILESCCC(C)(C)OC(=O)COc1c2ccccc2c(OCC(=O)OCCC(C)CCC(C)(C)C)c2ccccc12
InChIInChI=1S/C33H44O6/c1-8-33(6,7)39-29(35)22-38-31-26-15-11-9-13-24(26)30(25-14-10-12-16-27(25)31)37-21-28(34)36-20-18-23(2)17-19-32(3,4)5/h9-16,23H,8,17-22H2,1-7H3
InChIKeyRJWLZFYZNFJTAM-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.88
Rot. Bonds13

About 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate

3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate (PubChem CID 146507364) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate.

Molecular Properties

Compound Name3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate
PubChem CID146507364
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate
SMILESCCC(C)(C)OC(=O)COc1c2ccccc2c(OCC(=O)OCCC(C)CCC(C)(C)C)c2ccccc12
InChIInChI=1S/C33H44O6/c1-8-33(6,7)39-29(35)22-38-31-26-15-11-9-13-24(26)30(25-14-10-12-16-27(25)31)37-21-28(34)36-20-18-23(2)17-19-32(3,4)5/h9-16,23H,8,17-22H2,1-7H3
InChIKeyRJWLZFYZNFJTAM-UHFFFAOYSA-N
XLogP7.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate with MolForge

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Related Compounds

tert-butyl 2-[10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anthracen-9-yl]oxyacetate;ethyl 2-[10-(2-ethoxy-2-oxoethoxy)anthracen-9-yl]oxyacetate;methyl 2-[10-(2-methoxy-2-oxoethoxy)anthracen-9-yl]oxyacetate;propan-2-yl 2-[10-(2-oxo-2-propan-2-yloxyethoxy)anthracen-9-yl]oxyacetate
CID 164966943
phenyl 3-ethyl-3-methyl-5-[2-(3-methyl-5-phenoxypentoxy)ethoxy]pentanoate
CID 143079897
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
2-methylbutan-2-yl 2-phenoxyethaneperoxoate
CID 25263513
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
2-methylbutan-2-yl 2-(2-methylbutan-2-yloxy)acetate
CID 140993287
2-methylbutan-2-yl 3,3-diphenylprop-2-enoate
CID 71318595
propyl 2-(2,6-dimethylphenoxy)acetate
CID 71628034
propyl 2-(2-ethoxyphenoxy)acetate
CID 112724725
butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931640
ethyl 2-(2,3-dibromo-4-phenylnaphthalen-1-yl)oxyacetate
CID 13373699
carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 158631937

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate?
The IUPAC name of 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate (CID 146507364) is 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate.
What is the SMILES notation for 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate?
The canonical SMILES for 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate is CCC(C)(C)OC(=O)COc1c2ccccc2c(OCC(=O)OCCC(C)CCC(C)(C)C)c2ccccc12.
What is the InChIKey of 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate?
The InChIKey is RJWLZFYZNFJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O6/c1-8-33(6,7)39-29(35)22-38-31-26-15-11-9-13-24(26)30(25-14-10-12-16-27(25)31)37-21-28(34)36-20-18-23(2)17-19-32(3,4)5/h9-16,23H,8,17-22H2,1-7H3.
What are the key properties of 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate?
3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate has a molecular weight of 536.71 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethylheptyl 2-[10-[2-(2-methylbutan-2-yloxy)-2-oxoethoxy]anthracen-9-yl]oxyacetate is sourced from PubChem (CID 146507364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).