methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate

C30H38O4 — CID 18986362

IUPACmethyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1ccc2cc3ccc(C(C)(C)CCCC(=O)OC)cc3cc2c1
InChIInChI=1S/C30H38O4/c1-29(2,15-7-9-27(31)33-5)25-13-11-21-17-22-12-14-26(20-24(22)18-23(21)19-25)30(3,4)16-8-10-28(32)34-6/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeySUQWUMZRYLWNLO-UHFFFAOYSA-N
MW462.63 g/mol
LogP7.23
Rot. Bonds10

About methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate

methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate (PubChem CID 18986362) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
PubChem CID18986362
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Namemethyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1ccc2cc3ccc(C(C)(C)CCCC(=O)OC)cc3cc2c1
InChIInChI=1S/C30H38O4/c1-29(2,15-7-9-27(31)33-5)25-13-11-21-17-22-12-14-26(20-24(22)18-23(21)19-25)30(3,4)16-8-10-28(32)34-6/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeySUQWUMZRYLWNLO-UHFFFAOYSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
The IUPAC name of methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate (CID 18986362) is methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate.
What is the SMILES notation for methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
The canonical SMILES for methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate is COC(=O)CCCC(C)(C)c1ccc2cc3ccc(C(C)(C)CCCC(=O)OC)cc3cc2c1.
What is the InChIKey of methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
The InChIKey is SUQWUMZRYLWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4/c1-29(2,15-7-9-27(31)33-5)25-13-11-21-17-22-12-14-26(20-24(22)18-23(21)19-25)30(3,4)16-8-10-28(32)34-6/h11-14,17-20H,7-10,15-16H2,1-6H3.
What are the key properties of methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate has a molecular weight of 462.63 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate is sourced from PubChem (CID 18986362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).