hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate

C31H40O4 — CID 19854084

IUPAChexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
SMILESCCCCCCOC(=O)CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)C)ccc1C2=O
InChIInChI=1S/C31H40O4/c1-7-8-9-10-18-35-27(32)12-11-17-31(5,6)22-14-16-24-26(20-22)29(34)25-19-21(30(2,3)4)13-15-23(25)28(24)33/h13-16,19-20H,7-12,17-18H2,1-6H3
InChIKeyXWPXEAGBMXFILD-UHFFFAOYSA-N
MW476.66 g/mol
LogP7.33
Rot. Bonds10

About hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate

hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate (PubChem CID 19854084) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate.

Molecular Properties

Compound Namehexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
PubChem CID19854084
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Namehexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
SMILESCCCCCCOC(=O)CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)C)ccc1C2=O
InChIInChI=1S/C31H40O4/c1-7-8-9-10-18-35-27(32)12-11-17-31(5,6)22-14-16-24-26(20-22)29(34)25-19-21(30(2,3)4)13-15-23(25)28(24)33/h13-16,19-20H,7-12,17-18H2,1-6H3
InChIKeyXWPXEAGBMXFILD-UHFFFAOYSA-N
XLogP7.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048
2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 54150955
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402
octacosyl tetracosanoate
CID 5320253

Frequently Asked Questions

What is the IUPAC name of hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
The IUPAC name of hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate (CID 19854084) is hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate.
What is the SMILES notation for hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
The canonical SMILES for hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate is CCCCCCOC(=O)CCCC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)C)ccc1C2=O.
What is the InChIKey of hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
The InChIKey is XWPXEAGBMXFILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4/c1-7-8-9-10-18-35-27(32)12-11-17-31(5,6)22-14-16-24-26(20-22)29(34)25-19-21(30(2,3)4)13-15-23(25)28(24)33/h13-16,19-20H,7-12,17-18H2,1-6H3.
What are the key properties of hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate?
hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate has a molecular weight of 476.66 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate is sourced from PubChem (CID 19854084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).