methyl 2-anthracen-1-yloxypentadecanoate

C30H40O3 — CID 175607148

IUPACmethyl 2-anthracen-1-yloxypentadecanoate
SMILESCCCCCCCCCCCCCC(Oc1cccc2cc3ccccc3cc12)C(=O)OC
InChIInChI=1S/C30H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-29(30(31)32-2)33-28-21-16-19-26-22-24-17-14-15-18-25(24)23-27(26)28/h14-19,21-23,29H,3-13,20H2,1-2H3
InChIKeyHORJVXIFFFVMFR-UHFFFAOYSA-N
MW448.65 g/mol
LogP8.61
Rot. Bonds15

About methyl 2-anthracen-1-yloxypentadecanoate

methyl 2-anthracen-1-yloxypentadecanoate (PubChem CID 175607148) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is methyl 2-anthracen-1-yloxypentadecanoate.

Molecular Properties

Compound Namemethyl 2-anthracen-1-yloxypentadecanoate
PubChem CID175607148
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Namemethyl 2-anthracen-1-yloxypentadecanoate
SMILESCCCCCCCCCCCCCC(Oc1cccc2cc3ccccc3cc12)C(=O)OC
InChIInChI=1S/C30H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-29(30(31)32-2)33-28-21-16-19-26-22-24-17-14-15-18-25(24)23-27(26)28/h14-19,21-23,29H,3-13,20H2,1-2H3
InChIKeyHORJVXIFFFVMFR-UHFFFAOYSA-N
XLogP8.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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(2S)-2-naphthalen-1-yloxy-N-pentylbutanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-anthracen-1-yloxypentadecanoate?
The IUPAC name of methyl 2-anthracen-1-yloxypentadecanoate (CID 175607148) is methyl 2-anthracen-1-yloxypentadecanoate.
What is the SMILES notation for methyl 2-anthracen-1-yloxypentadecanoate?
The canonical SMILES for methyl 2-anthracen-1-yloxypentadecanoate is CCCCCCCCCCCCCC(Oc1cccc2cc3ccccc3cc12)C(=O)OC.
What is the InChIKey of methyl 2-anthracen-1-yloxypentadecanoate?
The InChIKey is HORJVXIFFFVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-20-29(30(31)32-2)33-28-21-16-19-26-22-24-17-14-15-18-25(24)23-27(26)28/h14-19,21-23,29H,3-13,20H2,1-2H3.
What are the key properties of methyl 2-anthracen-1-yloxypentadecanoate?
methyl 2-anthracen-1-yloxypentadecanoate has a molecular weight of 448.65 g/mol, XLogP of 8.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anthracen-1-yloxypentadecanoate is sourced from PubChem (CID 175607148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).