cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid

C24H35NO3S — CID 143694880

IUPACcis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid
SMILESCCC1(C(O)C/C=C/[C@H]2CC[C@@H](C#N)C2)CCC1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H25NO.C8H10O2S/c1-2-16(9-4-10-16)15(18)6-3-5-13-7-8-14(11-13)12-17;1-2-3-6-4-5-7(11-6)8(9)10/h3,5,13-15,18H,2,4,6-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/b5-3+;/t13-,14+,15?;/m0./s1
InChIKeyFNYZVXNDPXKPJI-ZLACYPHQSA-N
MW417.62 g/mol
LogP6.21
Rot. Bonds8

About cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid

cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid (PubChem CID 143694880) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid
PubChem CID143694880
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Namecis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid
SMILESCCC1(C(O)C/C=C/[C@H]2CC[C@@H](C#N)C2)CCC1.CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H25NO.C8H10O2S/c1-2-16(9-4-10-16)15(18)6-3-5-13-7-8-14(11-13)12-17;1-2-3-6-4-5-7(11-6)8(9)10/h3,5,13-15,18H,2,4,6-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/b5-3+;/t13-,14+,15?;/m0./s1
InChIKeyFNYZVXNDPXKPJI-ZLACYPHQSA-N
XLogP6.21
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid (CID 143694880) is cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid is CCC1(C(O)C/C=C/[C@H]2CC[C@@H](C#N)C2)CCC1.CCCc1ccc(C(=O)O)s1.
What is the InChIKey of cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
The InChIKey is FNYZVXNDPXKPJI-ZLACYPHQSA-N. The full InChI is InChI=1S/C16H25NO.C8H10O2S/c1-2-16(9-4-10-16)15(18)6-3-5-13-7-8-14(11-13)12-17;1-2-3-6-4-5-7(11-6)8(9)10/h3,5,13-15,18H,2,4,6-11H2,1H3;4-5H,2-3H2,1H3,(H,9,10)/b5-3+;/t13-,14+,15?;/m0./s1.
What are the key properties of cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid?
cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid has a molecular weight of 417.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]cyclopentane-1-carbonitrile;5-propylthiophene-2-carboxylic acid is sourced from PubChem (CID 143694880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).