(4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one

C20H28O2 — CID 122660133

IUPAC(4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1CC#CCCCC
InChIInChI=1S/C20H28O2/c1-3-5-7-8-10-11-17-13-16-20(22)19(17)15-14-18(21)12-9-6-4-2/h6,9,13,15-18,21H,3-5,7,11-12,14H2,1-2H3/b9-6-,19-15+/t17-,18-/m0/s1
InChIKeyZXISRIVHOLHAJA-UXPPKOLTSA-N
MW300.44 g/mol
LogP4.36
Rot. Bonds8

About (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one

(4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one (PubChem CID 122660133) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
PubChem CID122660133
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1CC#CCCCC
InChIInChI=1S/C20H28O2/c1-3-5-7-8-10-11-17-13-16-20(22)19(17)15-14-18(21)12-9-6-4-2/h6,9,13,15-18,21H,3-5,7,11-12,14H2,1-2H3/b9-6-,19-15+/t17-,18-/m0/s1
InChIKeyZXISRIVHOLHAJA-UXPPKOLTSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one (CID 122660133) is (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one is CC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1CC#CCCCC.
What is the InChIKey of (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
The InChIKey is ZXISRIVHOLHAJA-UXPPKOLTSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-5-7-8-10-11-17-13-16-20(22)19(17)15-14-18(21)12-9-6-4-2/h6,9,13,15-18,21H,3-5,7,11-12,14H2,1-2H3/b9-6-,19-15+/t17-,18-/m0/s1.
What are the key properties of (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
(4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-4-hept-2-ynyl-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 122660133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).