1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate

C29H34O6 — CID 10648338

IUPAC1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)c1cc(=O)c2c(=O)c3ccccc3c(=O)c=2c1=O
InChIInChI=1S/C29H34O6/c1-3-4-5-6-7-8-9-10-11-12-17-24(35-19(2)30)22-18-23(31)25-26(29(22)34)28(33)21-16-14-13-15-20(21)27(25)32/h13-16,18,24H,3-12,17H2,1-2H3
InChIKeyNHESFHABZFWUDN-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.80
Rot. Bonds13

About 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate

1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate (PubChem CID 10648338) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate.

Molecular Properties

Compound Name1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate
PubChem CID10648338
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)c1cc(=O)c2c(=O)c3ccccc3c(=O)c=2c1=O
InChIInChI=1S/C29H34O6/c1-3-4-5-6-7-8-9-10-11-12-17-24(35-19(2)30)22-18-23(31)25-26(29(22)34)28(33)21-16-14-13-15-20(21)27(25)32/h13-16,18,24H,3-12,17H2,1-2H3
InChIKeyNHESFHABZFWUDN-UHFFFAOYSA-N
XLogP4.80
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(1,4,9,10-tetraoxoanthracen-2-yl)butyl acetate
CID 10760435
2-(1-hydroxyhexyl)anthracene-1,4,9,10-tetrone
CID 10544971
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
1-(2-chlorophenyl)pentyl acetate
CID 141200843
[(1S)-1-phenylpentyl] acetate
CID 12651064
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
CID 57413207
bis(1-phenyloctyl) carbonate
CID 67179048
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
[(1S)-1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethyl] acetate
CID 98524912
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate?
The IUPAC name of 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate (CID 10648338) is 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate.
What is the SMILES notation for 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate?
The canonical SMILES for 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate is CCCCCCCCCCCCC(OC(C)=O)c1cc(=O)c2c(=O)c3ccccc3c(=O)c=2c1=O.
What is the InChIKey of 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate?
The InChIKey is NHESFHABZFWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-3-4-5-6-7-8-9-10-11-12-17-24(35-19(2)30)22-18-23(31)25-26(29(22)34)28(33)21-16-14-13-15-20(21)27(25)32/h13-16,18,24H,3-12,17H2,1-2H3.
What are the key properties of 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate?
1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate has a molecular weight of 478.59 g/mol, XLogP of 4.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,9,10-tetraoxoanthracen-2-yl)tridecyl acetate is sourced from PubChem (CID 10648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).