(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate

C20H28O4 — CID 162988159

IUPAC(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate
SMILESC=C1C2CC(=O)C(=CC)C2C(C(C)C)C(O)C1OC(=O)C=C(C)C
InChIInChI=1S/C20H28O4/c1-7-13-15(21)9-14-12(6)20(24-16(22)8-10(2)3)19(23)17(11(4)5)18(13)14/h7-8,11,14,17-20,23H,6,9H2,1-5H3
InChIKeyJVHNNPVCABIONL-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.22
Rot. Bonds3

About (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate

(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate (PubChem CID 162988159) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate
PubChem CID162988159
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate
SMILESC=C1C2CC(=O)C(=CC)C2C(C(C)C)C(O)C1OC(=O)C=C(C)C
InChIInChI=1S/C20H28O4/c1-7-13-15(21)9-14-12(6)20(24-16(22)8-10(2)3)19(23)17(11(4)5)18(13)14/h7-8,11,14,17-20,23H,6,9H2,1-5H3
InChIKeyJVHNNPVCABIONL-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate?
The IUPAC name of (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate (CID 162988159) is (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate?
The canonical SMILES for (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate is C=C1C2CC(=O)C(=CC)C2C(C(C)C)C(O)C1OC(=O)C=C(C)C.
What is the InChIKey of (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate?
The InChIKey is JVHNNPVCABIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-13-15(21)9-14-12(6)20(24-16(22)8-10(2)3)19(23)17(11(4)5)18(13)14/h7-8,11,14,17-20,23H,6,9H2,1-5H3.
What are the key properties of (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate?
(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 162988159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).