ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate

C27H34O8 — CID 632264

IUPACethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate
SMILESCCOC(=O)CCCCCCCCc1c(OC(C)=O)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C27H34O8/c1-5-32-24(31)17-11-9-7-6-8-10-16-23-25(33-18(2)28)21-14-12-13-15-22(21)26(34-19(3)29)27(23)35-20(4)30/h12-15H,5-11,16-17H2,1-4H3
InChIKeyKBCKVJCZDGAAIO-UHFFFAOYSA-N
MW486.56 g/mol
LogP5.45
Rot. Bonds13

About ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate

ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate (PubChem CID 632264) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate.

Molecular Properties

Compound Nameethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate
PubChem CID632264
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Nameethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate
SMILESCCOC(=O)CCCCCCCCc1c(OC(C)=O)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C27H34O8/c1-5-32-24(31)17-11-9-7-6-8-10-16-23-25(33-18(2)28)21-14-12-13-15-22(21)26(34-19(3)29)27(23)35-20(4)30/h12-15H,5-11,16-17H2,1-4H3
InChIKeyKBCKVJCZDGAAIO-UHFFFAOYSA-N
XLogP5.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate?
The IUPAC name of ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate (CID 632264) is ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate.
What is the SMILES notation for ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate?
The canonical SMILES for ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate is CCOC(=O)CCCCCCCCc1c(OC(C)=O)c(OC(C)=O)c2ccccc2c1OC(C)=O.
What is the InChIKey of ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate?
The InChIKey is KBCKVJCZDGAAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-5-32-24(31)17-11-9-7-6-8-10-16-23-25(33-18(2)28)21-14-12-13-15-22(21)26(34-19(3)29)27(23)35-20(4)30/h12-15H,5-11,16-17H2,1-4H3.
What are the key properties of ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate?
ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate has a molecular weight of 486.56 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate is sourced from PubChem (CID 632264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).