benzyl 6-(pyren-1-ylmethoxy)hexanoate

C30H28O3 — CID 15712419

IUPACbenzyl 6-(pyren-1-ylmethoxy)hexanoate
SMILESO=C(CCCCCOCc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1
InChIInChI=1S/C30H28O3/c31-28(33-20-22-8-3-1-4-9-22)12-5-2-6-19-32-21-26-16-15-25-14-13-23-10-7-11-24-17-18-27(26)30(25)29(23)24/h1,3-4,7-11,13-18H,2,5-6,12,19-21H2
InChIKeyFCBDUJMSUGSOQH-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.40
Rot. Bonds10

About benzyl 6-(pyren-1-ylmethoxy)hexanoate

benzyl 6-(pyren-1-ylmethoxy)hexanoate (PubChem CID 15712419) has the molecular formula C30H28O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is benzyl 6-(pyren-1-ylmethoxy)hexanoate.

Molecular Properties

Compound Namebenzyl 6-(pyren-1-ylmethoxy)hexanoate
PubChem CID15712419
Molecular FormulaC30H28O3
Molecular Weight436.55 g/mol
Exact Mass436.20
IUPAC Namebenzyl 6-(pyren-1-ylmethoxy)hexanoate
SMILESO=C(CCCCCOCc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1
InChIInChI=1S/C30H28O3/c31-28(33-20-22-8-3-1-4-9-22)12-5-2-6-19-32-21-26-16-15-25-14-13-23-10-7-11-24-17-18-27(26)30(25)29(23)24/h1,3-4,7-11,13-18H,2,5-6,12,19-21H2
InChIKeyFCBDUJMSUGSOQH-UHFFFAOYSA-N
XLogP7.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.40
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_3', 'substructure': 'N/A'}

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Related Compounds

6-(pyren-1-ylmethoxy)hexan-1-amine
CID 59846991
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
benzyl 5-aminooxypentanoate
CID 71521535
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
pyren-1-ylmethyl propanoate
CID 101198857
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
benzyl pyrene-1-carboxylate
CID 71374749
benzyl 4-phenylbutanoate
CID 11961623
methyl 8-phenylmethoxyoctanoate
CID 562206
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(pyren-1-ylmethoxy)hexanoate?
The IUPAC name of benzyl 6-(pyren-1-ylmethoxy)hexanoate (CID 15712419) is benzyl 6-(pyren-1-ylmethoxy)hexanoate.
What is the SMILES notation for benzyl 6-(pyren-1-ylmethoxy)hexanoate?
The canonical SMILES for benzyl 6-(pyren-1-ylmethoxy)hexanoate is O=C(CCCCCOCc1ccc2ccc3cccc4ccc1c2c34)OCc1ccccc1.
What is the InChIKey of benzyl 6-(pyren-1-ylmethoxy)hexanoate?
The InChIKey is FCBDUJMSUGSOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3/c31-28(33-20-22-8-3-1-4-9-22)12-5-2-6-19-32-21-26-16-15-25-14-13-23-10-7-11-24-17-18-27(26)30(25)29(23)24/h1,3-4,7-11,13-18H,2,5-6,12,19-21H2.
What are the key properties of benzyl 6-(pyren-1-ylmethoxy)hexanoate?
benzyl 6-(pyren-1-ylmethoxy)hexanoate has a molecular weight of 436.55 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(pyren-1-ylmethoxy)hexanoate is sourced from PubChem (CID 15712419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).