1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone

C42H62O6 — CID 71405251

IUPAC1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)C(=O)CC(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C42H62O6/c1-3-5-7-9-11-13-15-17-19-21-31-47-37-27-23-35(24-28-37)39(43)33-41(45)42(46)34-40(44)36-25-29-38(30-26-36)48-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3
InChIKeyDUUITXXANXPTOL-UHFFFAOYSA-N
MW662.95 g/mol
LogP11.27
Rot. Bonds31

About 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone

1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone (PubChem CID 71405251) has the molecular formula C42H62O6 and a molecular weight of 662.95 g/mol. Its IUPAC name is 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone.

Molecular Properties

Compound Name1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
PubChem CID71405251
Molecular FormulaC42H62O6
Molecular Weight662.95 g/mol
Exact Mass662.45
IUPAC Name1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)C(=O)CC(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C42H62O6/c1-3-5-7-9-11-13-15-17-19-21-31-47-37-27-23-35(24-28-37)39(43)33-41(45)42(46)34-40(44)36-25-29-38(30-26-36)48-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3
InChIKeyDUUITXXANXPTOL-UHFFFAOYSA-N
XLogP11.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 511.27
H-Bond Donors ≤ 50
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
CID 20503132
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
CID 15818660
dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
CID 139727751
4-heptoxy-N-methylbenzamide
CID 3291691
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone?
The IUPAC name of 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone (CID 71405251) is 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone.
What is the SMILES notation for 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone?
The canonical SMILES for 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone is CCCCCCCCCCCCOc1ccc(C(=O)CC(=O)C(=O)CC(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone?
The InChIKey is DUUITXXANXPTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O6/c1-3-5-7-9-11-13-15-17-19-21-31-47-37-27-23-35(24-28-37)39(43)33-41(45)42(46)34-40(44)36-25-29-38(30-26-36)48-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-34H2,1-2H3.
What are the key properties of 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone?
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone has a molecular weight of 662.95 g/mol, XLogP of 11.27, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone is sourced from PubChem (CID 71405251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).