pentyl 4-hydroxy-2,3,5-tripentylbenzoate

C27H46O3 — CID 175448275

IUPACpentyl 4-hydroxy-2,3,5-tripentylbenzoate
SMILESCCCCCOC(=O)c1cc(CCCCC)c(O)c(CCCCC)c1CCCCC
InChIInChI=1S/C27H46O3/c1-5-9-13-17-22-21-25(27(29)30-20-16-12-8-4)23(18-14-10-6-2)24(26(22)28)19-15-11-7-3/h21,28H,5-20H2,1-4H3
InChIKeyNYJNZFNVNOGOEY-UHFFFAOYSA-N
MW418.66 g/mol
LogP7.94
Rot. Bonds17

About pentyl 4-hydroxy-2,3,5-tripentylbenzoate

pentyl 4-hydroxy-2,3,5-tripentylbenzoate (PubChem CID 175448275) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is pentyl 4-hydroxy-2,3,5-tripentylbenzoate.

Molecular Properties

Compound Namepentyl 4-hydroxy-2,3,5-tripentylbenzoate
PubChem CID175448275
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Namepentyl 4-hydroxy-2,3,5-tripentylbenzoate
SMILESCCCCCOC(=O)c1cc(CCCCC)c(O)c(CCCCC)c1CCCCC
InChIInChI=1S/C27H46O3/c1-5-9-13-17-22-21-25(27(29)30-20-16-12-8-4)23(18-14-10-6-2)24(26(22)28)19-15-11-7-3/h21,28H,5-20H2,1-4H3
InChIKeyNYJNZFNVNOGOEY-UHFFFAOYSA-N
XLogP7.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
hexyl 3,4-diethyl-2-hydroxybenzoate
CID 175409220
butyl 3,4,5-tributyl-2-propan-2-ylbenzoate
CID 175035934
hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
3-decyl-4,5-bis(octoxycarbonyl)benzoic acid
CID 121392554
2-heptoxycarbonyl-6-nonylterephthalic acid
CID 54226624
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672

Frequently Asked Questions

What is the IUPAC name of pentyl 4-hydroxy-2,3,5-tripentylbenzoate?
The IUPAC name of pentyl 4-hydroxy-2,3,5-tripentylbenzoate (CID 175448275) is pentyl 4-hydroxy-2,3,5-tripentylbenzoate.
What is the SMILES notation for pentyl 4-hydroxy-2,3,5-tripentylbenzoate?
The canonical SMILES for pentyl 4-hydroxy-2,3,5-tripentylbenzoate is CCCCCOC(=O)c1cc(CCCCC)c(O)c(CCCCC)c1CCCCC.
What is the InChIKey of pentyl 4-hydroxy-2,3,5-tripentylbenzoate?
The InChIKey is NYJNZFNVNOGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-5-9-13-17-22-21-25(27(29)30-20-16-12-8-4)23(18-14-10-6-2)24(26(22)28)19-15-11-7-3/h21,28H,5-20H2,1-4H3.
What are the key properties of pentyl 4-hydroxy-2,3,5-tripentylbenzoate?
pentyl 4-hydroxy-2,3,5-tripentylbenzoate has a molecular weight of 418.66 g/mol, XLogP of 7.94, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-hydroxy-2,3,5-tripentylbenzoate is sourced from PubChem (CID 175448275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).