5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde

C23H33FO2S — CID 89149895

IUPAC5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESCCC1(C(O)C/C=C/C2C(F)CC[C@@H]2CCCc2ccc(C=O)s2)CCC1
InChIInChI=1S/C23H33FO2S/c1-2-23(14-5-15-23)22(26)9-4-8-20-17(10-13-21(20)24)6-3-7-18-11-12-19(16-25)27-18/h4,8,11-12,16-17,20-22,26H,2-3,5-7,9-10,13-15H2,1H3/b8-4+/t17-,20?,21?,22?/m0/s1
InChIKeyCBFLUOOSOPNUEP-ZROCGGELSA-N
MW392.58 g/mol
LogP6.14
Rot. Bonds10

About 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde

5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 89149895) has the molecular formula C23H33FO2S and a molecular weight of 392.58 g/mol. Its IUPAC name is 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID89149895
Molecular FormulaC23H33FO2S
Molecular Weight392.58 g/mol
Exact Mass392.22
IUPAC Name5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESCCC1(C(O)C/C=C/C2C(F)CC[C@@H]2CCCc2ccc(C=O)s2)CCC1
InChIInChI=1S/C23H33FO2S/c1-2-23(14-5-15-23)22(26)9-4-8-20-17(10-13-21(20)24)6-3-7-18-11-12-19(16-25)27-18/h4,8,11-12,16-17,20-22,26H,2-3,5-7,9-10,13-15H2,1H3/b8-4+/t17-,20?,21?,22?/m0/s1
InChIKeyCBFLUOOSOPNUEP-ZROCGGELSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde (CID 89149895) is 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde is CCC1(C(O)C/C=C/C2C(F)CC[C@@H]2CCCc2ccc(C=O)s2)CCC1.
What is the InChIKey of 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is CBFLUOOSOPNUEP-ZROCGGELSA-N. The full InChI is InChI=1S/C23H33FO2S/c1-2-23(14-5-15-23)22(26)9-4-8-20-17(10-13-21(20)24)6-3-7-18-11-12-19(16-25)27-18/h4,8,11-12,16-17,20-22,26H,2-3,5-7,9-10,13-15H2,1H3/b8-4+/t17-,20?,21?,22?/m0/s1.
What are the key properties of 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 392.58 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-fluorocyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 89149895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).