1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione

C34H50O6 — CID 11757389

IUPAC1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
SMILESCCCCCCCCCCOc1ccc(O)c(C(=O)C(=O)c2cc(OCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C34H50O6/c1-3-5-7-9-11-13-15-17-23-39-27-19-21-31(35)29(25-27)33(37)34(38)30-26-28(20-22-32(30)36)40-24-18-16-14-12-10-8-6-4-2/h19-22,25-26,35-36H,3-18,23-24H2,1-2H3
InChIKeyKWXLVJWLQRVUIF-UHFFFAOYSA-N
MW554.77 g/mol
LogP9.20
Rot. Bonds23

About 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione

1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione (PubChem CID 11757389) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
PubChem CID11757389
Molecular FormulaC34H50O6
Molecular Weight554.77 g/mol
Exact Mass554.36
IUPAC Name1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
SMILESCCCCCCCCCCOc1ccc(O)c(C(=O)C(=O)c2cc(OCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C34H50O6/c1-3-5-7-9-11-13-15-17-23-39-27-19-21-31(35)29(25-27)33(37)34(38)30-26-28(20-22-32(30)36)40-24-18-16-14-12-10-8-6-4-2/h19-22,25-26,35-36H,3-18,23-24H2,1-2H3
InChIKeyKWXLVJWLQRVUIF-UHFFFAOYSA-N
XLogP9.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
5-hexadecoxy-2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide
CID 20557169
4-hexoxybenzene-1,2-diol
CID 23459322
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
2-amino-5-heptoxybenzoic acid
CID 54888058
2,5-didodecoxybenzoic acid
CID 168826367
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135615488
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
CID 20743749
2-butyl-4-dodecoxyphenol
CID 70607238
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione (CID 11757389) is 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione is CCCCCCCCCCOc1ccc(O)c(C(=O)C(=O)c2cc(OCCCCCCCCCC)ccc2O)c1.
What is the InChIKey of 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione?
The InChIKey is KWXLVJWLQRVUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O6/c1-3-5-7-9-11-13-15-17-23-39-27-19-21-31(35)29(25-27)33(37)34(38)30-26-28(20-22-32(30)36)40-24-18-16-14-12-10-8-6-4-2/h19-22,25-26,35-36H,3-18,23-24H2,1-2H3.
What are the key properties of 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione?
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione has a molecular weight of 554.77 g/mol, XLogP of 9.20, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 11757389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).