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

C30H38O4 — CID 23180142

IUPACmethyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1ccc2cc3cc(C(C)(C)CCCC(=O)OC)ccc3cc2c1
InChIInChI=1S/C30H38O4/c1-29(2,15-7-9-27(31)33-5)25-13-11-21-18-24-20-26(14-12-22(24)17-23(21)19-25)30(3,4)16-8-10-28(32)34-6/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeyJLQSHXKJYQUWHK-UHFFFAOYSA-N
MW462.63 g/mol
LogP7.23
Rot. Bonds10

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

methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate (PubChem CID 23180142) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
PubChem CID23180142
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Namemethyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1ccc2cc3cc(C(C)(C)CCCC(=O)OC)ccc3cc2c1
InChIInChI=1S/C30H38O4/c1-29(2,15-7-9-27(31)33-5)25-13-11-21-18-24-20-26(14-12-22(24)17-23(21)19-25)30(3,4)16-8-10-28(32)34-6/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeyJLQSHXKJYQUWHK-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'}

Analyze methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate with MolForge

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Related Compounds

methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
CID 56627432
methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate
CID 56615123
[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
CID 19865009
methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 87411500
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate
CID 59204427
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950
methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate
CID 19864942
[6-(2-methylbutan-2-yl)naphthalen-2-yl] 4,4,4-trifluorobutanoate
CID 58252740
methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
The IUPAC name of methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate (CID 23180142) is methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate.
What is the SMILES notation for methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
The canonical SMILES for methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate is COC(=O)CCCC(C)(C)c1ccc2cc3cc(C(C)(C)CCCC(=O)OC)ccc3cc2c1.
What is the InChIKey of methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
The InChIKey is JLQSHXKJYQUWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4/c1-29(2,15-7-9-27(31)33-5)25-13-11-21-18-24-20-26(14-12-22(24)17-23(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-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate?
methyl 5-[6-(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-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate is sourced from PubChem (CID 23180142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).