1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate

C26H30O5 — CID 59974841

IUPAC1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12)C(=O)OCO
InChIInChI=1S/C26H30O5/c1-5-26(4,24(29)31-17-27)16-25(2,3)23(28)30-15-22-20-12-8-6-10-18(20)14-19-11-7-9-13-21(19)22/h6-14,27H,5,15-17H2,1-4H3
InChIKeyVACXGPMACLNWHN-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.36
Rot. Bonds8

About 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 59974841) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID59974841
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12)C(=O)OCO
InChIInChI=1S/C26H30O5/c1-5-26(4,24(29)31-17-27)16-25(2,3)23(28)30-15-22-20-12-8-6-10-18(20)14-19-11-7-9-13-21(19)22/h6-14,27H,5,15-17H2,1-4H3
InChIKeyVACXGPMACLNWHN-UHFFFAOYSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-O-(anthracen-9-ylmethyl) 1-O-(2-hydroxyethyl) 3-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 164793550
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
anthracen-9-ylmethyl acetate
CID 27876
5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 59063122
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
1-O-(anthracen-1-ylmethyl) 3-O-ethyl 5-O-(hydroxymethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate
CID 131972240
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 54232964

Frequently Asked Questions

What is the IUPAC name of 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 59974841) is 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12)C(=O)OCO.
What is the InChIKey of 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is VACXGPMACLNWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-5-26(4,24(29)31-17-27)16-25(2,3)23(28)30-15-22-20-12-8-6-10-18(20)14-19-11-7-9-13-21(19)22/h6-14,27H,5,15-17H2,1-4H3.
What are the key properties of 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 422.52 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 59974841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).