(Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal

C20H28O3 — CID 177406188

IUPAC(Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal
SMILESCCCCC[C@H]1O[C@@H]1/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O
InChIInChI=1S/C20H28O3/c1-2-3-7-11-19-20(23-19)15-17-16(12-13-18(17)22)10-8-5-4-6-9-14-21/h5,8,12-16,19-20H,2-4,6-7,9-11H2,1H3/b8-5-,17-15+/t16-,19+,20+/m0/s1
InChIKeyDSQNDFHJWRINTB-NZRPBDEOSA-N
MW316.44 g/mol
LogP4.33
Rot. Bonds11

About (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal

(Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal (PubChem CID 177406188) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal.

Molecular Properties

Compound Name(Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal
PubChem CID177406188
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal
SMILESCCCCC[C@H]1O[C@@H]1/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O
InChIInChI=1S/C20H28O3/c1-2-3-7-11-19-20(23-19)15-17-16(12-13-18(17)22)10-8-5-4-6-9-14-21/h5,8,12-16,19-20H,2-4,6-7,9-11H2,1H3/b8-5-,17-15+/t16-,19+,20+/m0/s1
InChIKeyDSQNDFHJWRINTB-NZRPBDEOSA-N
XLogP4.33
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal?
The IUPAC name of (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal (CID 177406188) is (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal.
What is the SMILES notation for (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal?
The canonical SMILES for (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal is CCCCC[C@H]1O[C@@H]1/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O.
What is the InChIKey of (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal?
The InChIKey is DSQNDFHJWRINTB-NZRPBDEOSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-7-11-19-20(23-19)15-17-16(12-13-18(17)22)10-8-5-4-6-9-14-21/h5,8,12-16,19-20H,2-4,6-7,9-11H2,1H3/b8-5-,17-15+/t16-,19+,20+/m0/s1.
What are the key properties of (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal?
(Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal has a molecular weight of 316.44 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5E)-4-oxo-5-[[(2R,3R)-3-pentyloxiran-2-yl]methylidene]cyclopent-2-en-1-yl]hept-5-enal is sourced from PubChem (CID 177406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).