1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one

C20H26O2S — CID 18448064

IUPAC1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one
SMILESCC(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1
InChIInChI=1S/C20H26O2S/c1-16(15-21)11-12-18-13-14-20(23-18)19(22)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,13-14,16,21H,5-6,9-12,15H2,1H3
InChIKeyNBEMZSQGBFTCPQ-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.90
Rot. Bonds10

About 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one

1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one (PubChem CID 18448064) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one
PubChem CID18448064
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one
SMILESCC(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1
InChIInChI=1S/C20H26O2S/c1-16(15-21)11-12-18-13-14-20(23-18)19(22)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,13-14,16,21H,5-6,9-12,15H2,1H3
InChIKeyNBEMZSQGBFTCPQ-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one (CID 18448064) is 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one is CC(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1.
What is the InChIKey of 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one?
The InChIKey is NBEMZSQGBFTCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-16(15-21)11-12-18-13-14-20(23-18)19(22)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,13-14,16,21H,5-6,9-12,15H2,1H3.
What are the key properties of 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one?
1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one has a molecular weight of 330.49 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 18448064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).