1,2-bis(3-hexoxyphenyl)ethane-1,2-dione

C26H34O4 — CID 71777687

IUPAC1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
SMILESCCCCCCOc1cccc(C(=O)C(=O)c2cccc(OCCCCCC)c2)c1
InChIInChI=1S/C26H34O4/c1-3-5-7-9-17-29-23-15-11-13-21(19-23)25(27)26(28)22-14-12-16-24(20-22)30-18-10-8-6-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3
InChIKeyTUOQUVOSOCOHQX-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.67
Rot. Bonds15

About 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione

1,2-bis(3-hexoxyphenyl)ethane-1,2-dione (PubChem CID 71777687) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
PubChem CID71777687
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
SMILESCCCCCCOc1cccc(C(=O)C(=O)c2cccc(OCCCCCC)c2)c1
InChIInChI=1S/C26H34O4/c1-3-5-7-9-17-29-23-15-11-13-21(19-23)25(27)26(28)22-14-12-16-24(20-22)30-18-10-8-6-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3
InChIKeyTUOQUVOSOCOHQX-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.67
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-(3-henicosoxyphenyl)ethanone
CID 23127401
3-tetradecoxybenzoate
CID 168826216
methyl 3-octoxybenzoate
CID 72706029
3-hexoxybenzohydrazide
CID 54793158
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-heptoxybenzohydrazide
CID 54793165
3-pentoxybenzohydrazide
CID 54793157
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063
1,3-dihexadecoxybenzene
CID 12686834
3-(5-butoxypentoxy)benzamide
CID 71713772
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione (CID 71777687) is 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione is CCCCCCOc1cccc(C(=O)C(=O)c2cccc(OCCCCCC)c2)c1.
What is the InChIKey of 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione?
The InChIKey is TUOQUVOSOCOHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-3-5-7-9-17-29-23-15-11-13-21(19-23)25(27)26(28)22-14-12-16-24(20-22)30-18-10-8-6-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3.
What are the key properties of 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione?
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione has a molecular weight of 410.55 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-hexoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 71777687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).