[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate

C19H26O4 — CID 6442752

IUPAC[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@H](/C=C/C(C)(C)O)C(=C)C)CC1=O
InChIInChI=1S/C19H26O4/c1-7-8-15-13(4)17(11-16(15)20)23-18(21)14(12(2)3)9-10-19(5,6)22/h7,9-10,14,17,22H,1-2,8,11H2,3-6H3/b10-9+/t14-,17+/m1/s1
InChIKeyYCSBLVQOAPZFIJ-NZZWAHBWSA-N
MW318.41 g/mol
LogP3.28
Rot. Bonds7

About [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate

[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate (PubChem CID 6442752) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate.

Molecular Properties

Compound Name[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate
PubChem CID6442752
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@H](/C=C/C(C)(C)O)C(=C)C)CC1=O
InChIInChI=1S/C19H26O4/c1-7-8-15-13(4)17(11-16(15)20)23-18(21)14(12(2)3)9-10-19(5,6)22/h7,9-10,14,17,22H,1-2,8,11H2,3-6H3/b10-9+/t14-,17+/m1/s1
InChIKeyYCSBLVQOAPZFIJ-NZZWAHBWSA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate?
The IUPAC name of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate (CID 6442752) is [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate.
What is the SMILES notation for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate?
The canonical SMILES for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate is C=CCC1=C(C)[C@@H](OC(=O)[C@H](/C=C/C(C)(C)O)C(=C)C)CC1=O.
What is the InChIKey of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate?
The InChIKey is YCSBLVQOAPZFIJ-NZZWAHBWSA-N. The full InChI is InChI=1S/C19H26O4/c1-7-8-15-13(4)17(11-16(15)20)23-18(21)14(12(2)3)9-10-19(5,6)22/h7,9-10,14,17,22H,1-2,8,11H2,3-6H3/b10-9+/t14-,17+/m1/s1.
What are the key properties of [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate?
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate has a molecular weight of 318.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (E,2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhex-3-enoate is sourced from PubChem (CID 6442752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).