(3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate

C26H36O3S — CID 143552410

IUPAC(3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate
SMILESCCCCCCc1ccc([C@H]2CCC(=O)C2)cc1.CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C17H24O.C9H12O2S/c1-2-3-4-5-6-14-7-9-15(10-8-14)16-11-12-17(18)13-16;1-3-4-7-5-6-8(12-7)9(10)11-2/h7-10,16H,2-6,11-13H2,1H3;5-6H,3-4H2,1-2H3/t16-;/m0./s1
InChIKeyRLTXTWPCULSFNN-NTISSMGPSA-N
MW428.64 g/mol
LogP7.13
Rot. Bonds9

About (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate

(3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate (PubChem CID 143552410) has the molecular formula C26H36O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate
PubChem CID143552410
Molecular FormulaC26H36O3S
Molecular Weight428.64 g/mol
Exact Mass428.24
IUPAC Name(3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate
SMILESCCCCCCc1ccc([C@H]2CCC(=O)C2)cc1.CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C17H24O.C9H12O2S/c1-2-3-4-5-6-14-7-9-15(10-8-14)16-11-12-17(18)13-16;1-3-4-7-5-6-8(12-7)9(10)11-2/h7-10,16H,2-6,11-13H2,1H3;5-6H,3-4H2,1-2H3/t16-;/m0./s1
InChIKeyRLTXTWPCULSFNN-NTISSMGPSA-N
XLogP7.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-propylthiophene-2-carboxylate
CID 14933665
3-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 11723546
methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 69130740
3-(4-propylphenyl)cyclohexan-1-one
CID 64521897
methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 25211110
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
CID 70502253
methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 129084193
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438
methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 143942260
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one
CID 145057705

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate?
The IUPAC name of (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate (CID 143552410) is (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate.
What is the SMILES notation for (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate?
The canonical SMILES for (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate is CCCCCCc1ccc([C@H]2CCC(=O)C2)cc1.CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate?
The InChIKey is RLTXTWPCULSFNN-NTISSMGPSA-N. The full InChI is InChI=1S/C17H24O.C9H12O2S/c1-2-3-4-5-6-14-7-9-15(10-8-14)16-11-12-17(18)13-16;1-3-4-7-5-6-8(12-7)9(10)11-2/h7-10,16H,2-6,11-13H2,1H3;5-6H,3-4H2,1-2H3/t16-;/m0./s1.
What are the key properties of (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate?
(3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate has a molecular weight of 428.64 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate is sourced from PubChem (CID 143552410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).