(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal

C26H36O3 — CID 129084044

IUPAC(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
SMILESCCCC1(C(O)c2ccc(C3CCC(=O)[C@@H]3C/C=C\CCCC=O)cc2)CCC1
InChIInChI=1S/C26H36O3/c1-2-16-26(17-8-18-26)25(29)21-12-10-20(11-13-21)22-14-15-24(28)23(22)9-6-4-3-5-7-19-27/h4,6,10-13,19,22-23,25,29H,2-3,5,7-9,14-18H2,1H3/b6-4-/t22?,23-,25?/m1/s1
InChIKeyXIRBUVBCAZRWNG-GUYZDIGOSA-N
MW396.57 g/mol
LogP6.07
Rot. Bonds11

About (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal

(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal (PubChem CID 129084044) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal.

Molecular Properties

Compound Name(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
PubChem CID129084044
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
SMILESCCCC1(C(O)c2ccc(C3CCC(=O)[C@@H]3C/C=C\CCCC=O)cc2)CCC1
InChIInChI=1S/C26H36O3/c1-2-16-26(17-8-18-26)25(29)21-12-10-20(11-13-21)22-14-15-24(28)23(22)9-6-4-3-5-7-19-27/h4,6,10-13,19,22-23,25,29H,2-3,5,7-9,14-18H2,1H3/b6-4-/t22?,23-,25?/m1/s1
InChIKeyXIRBUVBCAZRWNG-GUYZDIGOSA-N
XLogP6.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal?
The IUPAC name of (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal (CID 129084044) is (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal.
What is the SMILES notation for (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal?
The canonical SMILES for (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal is CCCC1(C(O)c2ccc(C3CCC(=O)[C@@H]3C/C=C\CCCC=O)cc2)CCC1.
What is the InChIKey of (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal?
The InChIKey is XIRBUVBCAZRWNG-GUYZDIGOSA-N. The full InChI is InChI=1S/C26H36O3/c1-2-16-26(17-8-18-26)25(29)21-12-10-20(11-13-21)22-14-15-24(28)23(22)9-6-4-3-5-7-19-27/h4,6,10-13,19,22-23,25,29H,2-3,5,7-9,14-18H2,1H3/b6-4-/t22?,23-,25?/m1/s1.
What are the key properties of (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal?
(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal has a molecular weight of 396.57 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal is sourced from PubChem (CID 129084044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).