hexadecyl 4-pyren-1-ylbutanoate

C36H48O2 — CID 141155430

IUPAChexadecyl 4-pyren-1-ylbutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C36H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-38-34(37)21-17-18-29-22-23-32-25-24-30-19-16-20-31-26-27-33(29)36(32)35(30)31/h16,19-20,22-27H,2-15,17-18,21,28H2,1H3
InChIKeyNLRYRBVAQQKIOF-UHFFFAOYSA-N
MW512.78 g/mol
LogP10.93
Rot. Bonds19

About hexadecyl 4-pyren-1-ylbutanoate

hexadecyl 4-pyren-1-ylbutanoate (PubChem CID 141155430) has the molecular formula C36H48O2 and a molecular weight of 512.78 g/mol. Its IUPAC name is hexadecyl 4-pyren-1-ylbutanoate.

Molecular Properties

Compound Namehexadecyl 4-pyren-1-ylbutanoate
PubChem CID141155430
Molecular FormulaC36H48O2
Molecular Weight512.78 g/mol
Exact Mass512.37
IUPAC Namehexadecyl 4-pyren-1-ylbutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C36H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-38-34(37)21-17-18-29-22-23-32-25-24-30-19-16-20-31-26-27-33(29)36(32)35(30)31/h16,19-20,22-27H,2-15,17-18,21,28H2,1H3
InChIKeyNLRYRBVAQQKIOF-UHFFFAOYSA-N
XLogP10.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-hexadecylpyrene
CID 12966317
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
1,6-dioctadecylpyrene
CID 59510038
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
CID 132512690
pyren-1-yl pentanoate
CID 174878717
1-[4-(1-bromodecoxy)butyl]pyrene
CID 59001881
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
pyren-1-ylmethyl N,N-dioctylcarbamate
CID 58444353

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-pyren-1-ylbutanoate?
The IUPAC name of hexadecyl 4-pyren-1-ylbutanoate (CID 141155430) is hexadecyl 4-pyren-1-ylbutanoate.
What is the SMILES notation for hexadecyl 4-pyren-1-ylbutanoate?
The canonical SMILES for hexadecyl 4-pyren-1-ylbutanoate is CCCCCCCCCCCCCCCCOC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of hexadecyl 4-pyren-1-ylbutanoate?
The InChIKey is NLRYRBVAQQKIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-38-34(37)21-17-18-29-22-23-32-25-24-30-19-16-20-31-26-27-33(29)36(32)35(30)31/h16,19-20,22-27H,2-15,17-18,21,28H2,1H3.
What are the key properties of hexadecyl 4-pyren-1-ylbutanoate?
hexadecyl 4-pyren-1-ylbutanoate has a molecular weight of 512.78 g/mol, XLogP of 10.93, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-pyren-1-ylbutanoate is sourced from PubChem (CID 141155430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).