propan-2-yl 18-anthracen-1-yloxyoctadecanoate

C35H50O3 — CID 175141945

IUPACpropan-2-yl 18-anthracen-1-yloxyoctadecanoate
SMILESCC(C)OC(=O)CCCCCCCCCCCCCCCCCOc1cccc2cc3ccccc3cc12
InChIInChI=1S/C35H50O3/c1-29(2)38-35(36)25-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-26-37-34-24-20-23-32-27-30-21-17-18-22-31(30)28-33(32)34/h17-18,20-24,27-29H,3-16,19,25-26H2,1-2H3
InChIKeyHIDSFTPCXCXANX-UHFFFAOYSA-N
MW518.78 g/mol
LogP10.56
Rot. Bonds20

About propan-2-yl 18-anthracen-1-yloxyoctadecanoate

propan-2-yl 18-anthracen-1-yloxyoctadecanoate (PubChem CID 175141945) has the molecular formula C35H50O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is propan-2-yl 18-anthracen-1-yloxyoctadecanoate.

Molecular Properties

Compound Namepropan-2-yl 18-anthracen-1-yloxyoctadecanoate
PubChem CID175141945
Molecular FormulaC35H50O3
Molecular Weight518.78 g/mol
Exact Mass518.38
IUPAC Namepropan-2-yl 18-anthracen-1-yloxyoctadecanoate
SMILESCC(C)OC(=O)CCCCCCCCCCCCCCCCCOc1cccc2cc3ccccc3cc12
InChIInChI=1S/C35H50O3/c1-29(2)38-35(36)25-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-26-37-34-24-20-23-32-27-30-21-17-18-22-31(30)28-33(32)34/h17-18,20-24,27-29H,3-16,19,25-26H2,1-2H3
InChIKeyHIDSFTPCXCXANX-UHFFFAOYSA-N
XLogP10.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 510.56
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

ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187
tert-butyl 17-anthracen-1-yloxyheptadecanoate
CID 175358206
tert-butyl 11-anthracen-1-yloxyundecanoate
CID 175146311
1-nonoxyanthracene
CID 86193569
propan-2-yl 4-phenoxybutanoate
CID 71627864
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
dinaphthalen-1-yl dodecanedioate
CID 14512922
5-naphthalen-1-yloxypentanoic acid;5-naphthalen-2-yloxypentanoic acid
CID 138543521
1-(3-phenylsulfanylpropoxy)anthracene
CID 158373238

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 18-anthracen-1-yloxyoctadecanoate?
The IUPAC name of propan-2-yl 18-anthracen-1-yloxyoctadecanoate (CID 175141945) is propan-2-yl 18-anthracen-1-yloxyoctadecanoate.
What is the SMILES notation for propan-2-yl 18-anthracen-1-yloxyoctadecanoate?
The canonical SMILES for propan-2-yl 18-anthracen-1-yloxyoctadecanoate is CC(C)OC(=O)CCCCCCCCCCCCCCCCCOc1cccc2cc3ccccc3cc12.
What is the InChIKey of propan-2-yl 18-anthracen-1-yloxyoctadecanoate?
The InChIKey is HIDSFTPCXCXANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O3/c1-29(2)38-35(36)25-16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-26-37-34-24-20-23-32-27-30-21-17-18-22-31(30)28-33(32)34/h17-18,20-24,27-29H,3-16,19,25-26H2,1-2H3.
What are the key properties of propan-2-yl 18-anthracen-1-yloxyoctadecanoate?
propan-2-yl 18-anthracen-1-yloxyoctadecanoate has a molecular weight of 518.78 g/mol, XLogP of 10.56, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 18-anthracen-1-yloxyoctadecanoate is sourced from PubChem (CID 175141945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).