(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate

C28H42O3S — CID 143727954

IUPAC(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate
SMILESCC.CCCCC[C@@H](O)c1ccc(C2=CCCC2)cc1.CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C17H24O.C9H12O2S.C2H6/c1-2-3-4-9-17(18)16-12-10-15(11-13-16)14-7-5-6-8-14;1-3-4-7-5-6-8(12-7)9(10)11-2;1-2/h7,10-13,17-18H,2-6,8-9H2,1H3;5-6H,3-4H2,1-2H3;1-2H3/t17-;;/m1../s1
InChIKeyNHEYPNLKEDCHBR-ZEECNFPPSA-N
MW458.71 g/mol
LogP8.38
Rot. Bonds9

About (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate

(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate (PubChem CID 143727954) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate
PubChem CID143727954
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate
SMILESCC.CCCCC[C@@H](O)c1ccc(C2=CCCC2)cc1.CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C17H24O.C9H12O2S.C2H6/c1-2-3-4-9-17(18)16-12-10-15(11-13-16)14-7-5-6-8-14;1-3-4-7-5-6-8(12-7)9(10)11-2;1-2/h7,10-13,17-18H,2-6,8-9H2,1H3;5-6H,3-4H2,1-2H3;1-2H3/t17-;;/m1../s1
InChIKeyNHEYPNLKEDCHBR-ZEECNFPPSA-N
XLogP8.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3-[N-acetyl-4-(1-hydroxyhexyl)anilino]propyl]thiophene-2-carboxylate
CID 67300867
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 25211110
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 68585208
methyl 5-[3-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]prop-2-enyl]thiophene-2-carboxylate
CID 76650551
1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate
CID 145057691
5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 24998432
5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355164
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59298761
2-hydroxyethyl 5-[3-[2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
CID 59355068
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
2-hydroxyethyl 5-[3-[3-cyano-2-[4-[(1S)-1-hydroxyhexyl]phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylate
CID 68703274

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate?
The IUPAC name of (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate (CID 143727954) is (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate.
What is the SMILES notation for (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate?
The canonical SMILES for (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate is CC.CCCCC[C@@H](O)c1ccc(C2=CCCC2)cc1.CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate?
The InChIKey is NHEYPNLKEDCHBR-ZEECNFPPSA-N. The full InChI is InChI=1S/C17H24O.C9H12O2S.C2H6/c1-2-3-4-9-17(18)16-12-10-15(11-13-16)14-7-5-6-8-14;1-3-4-7-5-6-8(12-7)9(10)11-2;1-2/h7,10-13,17-18H,2-6,8-9H2,1H3;5-6H,3-4H2,1-2H3;1-2H3/t17-;;/m1../s1.
What are the key properties of (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate?
(1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate has a molecular weight of 458.71 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(cyclopenten-1-yl)phenyl]hexan-1-ol;ethane;methyl 5-propylthiophene-2-carboxylate is sourced from PubChem (CID 143727954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).