anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate

C29H30O4 — CID 102376213

IUPACanthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate
SMILESCCCCCC(O)C(O)c1cccc(C(=O)OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C29H30O4/c1-2-3-4-16-27(30)28(31)22-12-9-13-23(18-22)29(32)33-19-26-24-14-7-5-10-20(24)17-21-11-6-8-15-25(21)26/h5-15,17-18,27-28,30-31H,2-4,16,19H2,1H3
InChIKeySWMJTSZKSDCSOA-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.32
Rot. Bonds9

About anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate

anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate (PubChem CID 102376213) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate
PubChem CID102376213
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Nameanthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate
SMILESCCCCCC(O)C(O)c1cccc(C(=O)OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C29H30O4/c1-2-3-4-16-27(30)28(31)22-12-9-13-23(18-22)29(32)33-19-26-24-14-7-5-10-20(24)17-21-11-6-8-15-25(21)26/h5-15,17-18,27-28,30-31H,2-4,16,19H2,1H3
InChIKeySWMJTSZKSDCSOA-UHFFFAOYSA-N
XLogP6.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(anthracen-9-ylmethoxy)phenyl]hexan-1-ol
CID 21288508
anthracen-9-ylmethyl N,N-bis(2-methylnonyl)carbamate
CID 122693887
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
anthracen-9-ylmethyl acetate
CID 27876
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
butan-1-amine;9-(hydroperoxymethyl)anthracene;molecular hydrogen
CID 156724477
methyl 3-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170820164
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate?
The IUPAC name of anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate (CID 102376213) is anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate.
What is the SMILES notation for anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate?
The canonical SMILES for anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate is CCCCCC(O)C(O)c1cccc(C(=O)OCc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate?
The InChIKey is SWMJTSZKSDCSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-2-3-4-16-27(30)28(31)22-12-9-13-23(18-22)29(32)33-19-26-24-14-7-5-10-20(24)17-21-11-6-8-15-25(21)26/h5-15,17-18,27-28,30-31H,2-4,16,19H2,1H3.
What are the key properties of anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate?
anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate has a molecular weight of 442.56 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl 3-(1,2-dihydroxyheptyl)benzoate is sourced from PubChem (CID 102376213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).