12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid

C27H32O5 — CID 102122299

IUPAC12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H32O5/c28-25(29)14-8-6-4-2-1-3-5-7-11-17-32-19-20-15-16-23-24(18-20)27(31)22-13-10-9-12-21(22)26(23)30/h9-10,12-13,15-16,18H,1-8,11,14,17,19H2,(H,28,29)
InChIKeyMDHRREDULVBFAM-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.96
Rot. Bonds14

About 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid

12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid (PubChem CID 102122299) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid.

Molecular Properties

Compound Name12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
PubChem CID102122299
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H32O5/c28-25(29)14-8-6-4-2-1-3-5-7-11-17-32-19-20-15-16-23-24(18-20)27(31)22-13-10-9-12-21(22)26(23)30/h9-10,12-13,15-16,18H,1-8,11,14,17,19H2,(H,28,29)
InChIKeyMDHRREDULVBFAM-UHFFFAOYSA-N
XLogP5.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

8-[(3-fluorophenyl)methoxy]octanoic acid
CID 66874952
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
CID 21120719
5-[(4-bromophenyl)methoxy]pentanoic acid
CID 82827863
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
oxan-2-one;5-phenylmethoxypentanoic acid
CID 159909942
2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
3-[3-(nonoxymethyl)phenyl]propanoic acid
CID 67860253
11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid
CID 11071107
methyl 8-phenylmethoxyoctanoate
CID 562206

Frequently Asked Questions

What is the IUPAC name of 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid?
The IUPAC name of 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid (CID 102122299) is 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid.
What is the SMILES notation for 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid?
The canonical SMILES for 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid is O=C(O)CCCCCCCCCCCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid?
The InChIKey is MDHRREDULVBFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c28-25(29)14-8-6-4-2-1-3-5-7-11-17-32-19-20-15-16-23-24(18-20)27(31)22-13-10-9-12-21(22)26(23)30/h9-10,12-13,15-16,18H,1-8,11,14,17,19H2,(H,28,29).
What are the key properties of 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid?
12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid has a molecular weight of 436.55 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid is sourced from PubChem (CID 102122299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).