methyl 2-anthracen-1-yloxyhexadecanoate

C31H42O3 — CID 175607188

IUPACmethyl 2-anthracen-1-yloxyhexadecanoate
SMILESCCCCCCCCCCCCCCC(Oc1cccc2cc3ccccc3cc12)C(=O)OC
InChIInChI=1S/C31H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-30(31(32)33-2)34-29-22-17-20-27-23-25-18-15-16-19-26(25)24-28(27)29/h15-20,22-24,30H,3-14,21H2,1-2H3
InChIKeyMNFPTIVQPCXOTP-UHFFFAOYSA-N
MW462.67 g/mol
LogP9.00
Rot. Bonds16

About methyl 2-anthracen-1-yloxyhexadecanoate

methyl 2-anthracen-1-yloxyhexadecanoate (PubChem CID 175607188) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is methyl 2-anthracen-1-yloxyhexadecanoate.

Molecular Properties

Compound Namemethyl 2-anthracen-1-yloxyhexadecanoate
PubChem CID175607188
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Namemethyl 2-anthracen-1-yloxyhexadecanoate
SMILESCCCCCCCCCCCCCCC(Oc1cccc2cc3ccccc3cc12)C(=O)OC
InChIInChI=1S/C31H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-30(31(32)33-2)34-29-22-17-20-27-23-25-18-15-16-19-26(25)24-28(27)29/h15-20,22-24,30H,3-14,21H2,1-2H3
InChIKeyMNFPTIVQPCXOTP-UHFFFAOYSA-N
XLogP9.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 59.00
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

methyl 2-anthracen-1-yloxypentadecanoate
CID 175607148
1-nonoxyanthracene
CID 86193569
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2-(2-methoxyphenoxy)decanoic acid
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2-methoxy-1-naphthalen-2-yltetradecan-1-one
CID 20979765
N-hydroxy-2-naphthalen-2-yloxyundecanamide
CID 14032482
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
ethyl 2-phenoxydecanoate
CID 101000092
(2S)-2-naphthalen-1-yloxy-N-pentylbutanamide
CID 94012357
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate
CID 139655960
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
1-tridecan-7-ylanthracene
CID 150514951

Frequently Asked Questions

What is the IUPAC name of methyl 2-anthracen-1-yloxyhexadecanoate?
The IUPAC name of methyl 2-anthracen-1-yloxyhexadecanoate (CID 175607188) is methyl 2-anthracen-1-yloxyhexadecanoate.
What is the SMILES notation for methyl 2-anthracen-1-yloxyhexadecanoate?
The canonical SMILES for methyl 2-anthracen-1-yloxyhexadecanoate is CCCCCCCCCCCCCCC(Oc1cccc2cc3ccccc3cc12)C(=O)OC.
What is the InChIKey of methyl 2-anthracen-1-yloxyhexadecanoate?
The InChIKey is MNFPTIVQPCXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-30(31(32)33-2)34-29-22-17-20-27-23-25-18-15-16-19-26(25)24-28(27)29/h15-20,22-24,30H,3-14,21H2,1-2H3.
What are the key properties of methyl 2-anthracen-1-yloxyhexadecanoate?
methyl 2-anthracen-1-yloxyhexadecanoate has a molecular weight of 462.67 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anthracen-1-yloxyhexadecanoate is sourced from PubChem (CID 175607188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).