1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate

C29H34O5 — CID 54232964

IUPAC1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1c2ccccc2cc2ccccc12)C(=O)OC1CCCCO1
InChIInChI=1S/C29H34O5/c1-5-29(4,27(31)33-24-16-10-11-17-32-24)19-28(2,3)26(30)34-25-22-14-8-6-12-20(22)18-21-13-7-9-15-23(21)25/h6-9,12-15,18,24H,5,10-11,16-17,19H2,1-4H3
InChIKeyQKODRXPTEDNHIH-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.80
Rot. Bonds7

About 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 54232964) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID54232964
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1c2ccccc2cc2ccccc12)C(=O)OC1CCCCO1
InChIInChI=1S/C29H34O5/c1-5-29(4,27(31)33-24-16-10-11-17-32-24)19-28(2,3)26(30)34-25-22-14-8-6-12-20(22)18-21-13-7-9-15-23(21)25/h6-9,12-15,18,24H,5,10-11,16-17,19H2,1-4H3
InChIKeyQKODRXPTEDNHIH-UHFFFAOYSA-N
XLogP6.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene
CID 160577995
oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
CID 90834463
1-O-(anthracen-9-ylmethyl) 5-O-(hydroxymethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59974841
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane
CID 158863488
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
[4-(oxan-2-yloxy)-4-oxo-2-phenylbutan-2-yl] 2-chloro-2-methylbutanoate
CID 20813238
oxan-2-yl butanoate
CID 14932559

Frequently Asked Questions

What is the IUPAC name of 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 54232964) is 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)Oc1c2ccccc2cc2ccccc12)C(=O)OC1CCCCO1.
What is the InChIKey of 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is QKODRXPTEDNHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-5-29(4,27(31)33-24-16-10-11-17-32-24)19-28(2,3)26(30)34-25-22-14-8-6-12-20(22)18-21-13-7-9-15-23(21)25/h6-9,12-15,18,24H,5,10-11,16-17,19H2,1-4H3.
What are the key properties of 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 462.59 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 54232964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).