2-octadecoxytetracene-5,12-dione

C36H46O3 — CID 19812763

IUPAC2-octadecoxytetracene-5,12-dione
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2c(c1)C(=O)c1cc3ccccc3cc1C2=O
InChIInChI=1S/C36H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-39-30-22-23-31-34(27-30)36(38)33-26-29-21-18-17-20-28(29)25-32(33)35(31)37/h17-18,20-23,25-27H,2-16,19,24H2,1H3
InChIKeyYYVCBTNKIAQZJP-UHFFFAOYSA-N
MW526.76 g/mol
LogP10.26
Rot. Bonds18

About 2-octadecoxytetracene-5,12-dione

2-octadecoxytetracene-5,12-dione (PubChem CID 19812763) has the molecular formula C36H46O3 and a molecular weight of 526.76 g/mol. Its IUPAC name is 2-octadecoxytetracene-5,12-dione.

Molecular Properties

Compound Name2-octadecoxytetracene-5,12-dione
PubChem CID19812763
Molecular FormulaC36H46O3
Molecular Weight526.76 g/mol
Exact Mass526.34
IUPAC Name2-octadecoxytetracene-5,12-dione
SMILESCCCCCCCCCCCCCCCCCCOc1ccc2c(c1)C(=O)c1cc3ccccc3cc1C2=O
InChIInChI=1S/C36H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-39-30-22-23-31-34(27-30)36(38)33-26-29-21-18-17-20-28(29)25-32(33)35(31)37/h17-18,20-23,25-27H,2-16,19,24H2,1H3
InChIKeyYYVCBTNKIAQZJP-UHFFFAOYSA-N
XLogP10.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxytetracene-5,12-dione?
The IUPAC name of 2-octadecoxytetracene-5,12-dione (CID 19812763) is 2-octadecoxytetracene-5,12-dione.
What is the SMILES notation for 2-octadecoxytetracene-5,12-dione?
The canonical SMILES for 2-octadecoxytetracene-5,12-dione is CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)C(=O)c1cc3ccccc3cc1C2=O.
What is the InChIKey of 2-octadecoxytetracene-5,12-dione?
The InChIKey is YYVCBTNKIAQZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-39-30-22-23-31-34(27-30)36(38)33-26-29-21-18-17-20-28(29)25-32(33)35(31)37/h17-18,20-23,25-27H,2-16,19,24H2,1H3.
What are the key properties of 2-octadecoxytetracene-5,12-dione?
2-octadecoxytetracene-5,12-dione has a molecular weight of 526.76 g/mol, XLogP of 10.26, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxytetracene-5,12-dione is sourced from PubChem (CID 19812763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).