5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal

C22H32O4 — CID 134961558

IUPAC5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal
SMILESC=CC(C)(CC=O)C(OCOC)C(=C)C12CCC(=O)C1=C(C)C(C)CC2
InChIInChI=1S/C22H32O4/c1-7-21(5,12-13-23)20(26-14-25-6)17(4)22-10-8-15(2)16(3)19(22)18(24)9-11-22/h7,13,15,20H,1,4,8-12,14H2,2-3,5-6H3
InChIKeyRNEYWGVDEBNUQU-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.41
Rot. Bonds9

About 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal

5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal (PubChem CID 134961558) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal.

Molecular Properties

Compound Name5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal
PubChem CID134961558
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal
SMILESC=CC(C)(CC=O)C(OCOC)C(=C)C12CCC(=O)C1=C(C)C(C)CC2
InChIInChI=1S/C22H32O4/c1-7-21(5,12-13-23)20(26-14-25-6)17(4)22-10-8-15(2)16(3)19(22)18(24)9-11-22/h7,13,15,20H,1,4,8-12,14H2,2-3,5-6H3
InChIKeyRNEYWGVDEBNUQU-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal?
The IUPAC name of 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal (CID 134961558) is 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal.
What is the SMILES notation for 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal?
The canonical SMILES for 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal is C=CC(C)(CC=O)C(OCOC)C(=C)C12CCC(=O)C1=C(C)C(C)CC2.
What is the InChIKey of 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal?
The InChIKey is RNEYWGVDEBNUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-7-21(5,12-13-23)20(26-14-25-6)17(4)22-10-8-15(2)16(3)19(22)18(24)9-11-22/h7,13,15,20H,1,4,8-12,14H2,2-3,5-6H3.
What are the key properties of 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal?
5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal has a molecular weight of 360.49 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2H-inden-3a-yl)-3-ethenyl-4-(methoxymethoxy)-3-methylhex-5-enal is sourced from PubChem (CID 134961558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).