1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione

C38H58O4 — CID 141165582

IUPAC1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1C(=O)C(=O)c1cc(C(C)(C)C)ccc1OCCCCCCCC
InChIInChI=1S/C38H58O4/c1-9-11-13-15-17-19-25-41-33-23-21-29(37(3,4)5)27-31(33)35(39)36(40)32-28-30(38(6,7)8)22-24-34(32)42-26-20-18-16-14-12-10-2/h21-24,27-28H,9-20,25-26H2,1-8H3
InChIKeyMOKFEGBDUJFZHL-UHFFFAOYSA-N
MW578.88 g/mol
LogP10.83
Rot. Bonds19

About 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione

1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione (PubChem CID 141165582) has the molecular formula C38H58O4 and a molecular weight of 578.88 g/mol. Its IUPAC name is 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
PubChem CID141165582
Molecular FormulaC38H58O4
Molecular Weight578.88 g/mol
Exact Mass578.43
IUPAC Name1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1C(=O)C(=O)c1cc(C(C)(C)C)ccc1OCCCCCCCC
InChIInChI=1S/C38H58O4/c1-9-11-13-15-17-19-25-41-33-23-21-29(37(3,4)5)27-31(33)35(39)36(40)32-28-30(38(6,7)8)22-24-34(32)42-26-20-18-16-14-12-10-2/h21-24,27-28H,9-20,25-26H2,1-8H3
InChIKeyMOKFEGBDUJFZHL-UHFFFAOYSA-N
XLogP10.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-bromo-2-nonoxybenzoic acid
CID 43129492
2,5-didodecoxybenzoic acid
CID 168826367
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-octadecoxyterephthalic acid
CID 142668937
1-(5-tert-butyl-2-ethoxyphenyl)propan-1-one
CID 82053491
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
5-fluoro-2-nonoxybenzoic acid
CID 115297915
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione (CID 141165582) is 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione is CCCCCCCCOc1ccc(C(C)(C)C)cc1C(=O)C(=O)c1cc(C(C)(C)C)ccc1OCCCCCCCC.
What is the InChIKey of 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione?
The InChIKey is MOKFEGBDUJFZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O4/c1-9-11-13-15-17-19-25-41-33-23-21-29(37(3,4)5)27-31(33)35(39)36(40)32-28-30(38(6,7)8)22-24-34(32)42-26-20-18-16-14-12-10-2/h21-24,27-28H,9-20,25-26H2,1-8H3.
What are the key properties of 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione?
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione has a molecular weight of 578.88 g/mol, XLogP of 10.83, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 141165582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).