1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid

C21H32O3 — CID 146683332

IUPAC1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESCCC(C)C(C)/C=C\C(C)C1CCC2=C(C(=O)O)C(=O)CCC21C
InChIInChI=1S/C21H32O3/c1-6-13(2)14(3)7-8-15(4)16-9-10-17-19(20(23)24)18(22)11-12-21(16,17)5/h7-8,13-16H,6,9-12H2,1-5H3,(H,23,24)/b8-7-
InChIKeyUHDMGCKOCXTNIT-FPLPWBNLSA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds6

About 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid

1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid (PubChem CID 146683332) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
PubChem CID146683332
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESCCC(C)C(C)/C=C\C(C)C1CCC2=C(C(=O)O)C(=O)CCC21C
InChIInChI=1S/C21H32O3/c1-6-13(2)14(3)7-8-15(4)16-9-10-17-19(20(23)24)18(22)11-12-21(16,17)5/h7-8,13-16H,6,9-12H2,1-5H3,(H,23,24)/b8-7-
InChIKeyUHDMGCKOCXTNIT-FPLPWBNLSA-N
XLogP5.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The IUPAC name of 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid (CID 146683332) is 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid is CCC(C)C(C)/C=C\C(C)C1CCC2=C(C(=O)O)C(=O)CCC21C.
What is the InChIKey of 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The InChIKey is UHDMGCKOCXTNIT-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-13(2)14(3)7-8-15(4)16-9-10-17-19(20(23)24)18(22)11-12-21(16,17)5/h7-8,13-16H,6,9-12H2,1-5H3,(H,23,24)/b8-7-.
What are the key properties of 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid has a molecular weight of 332.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 146683332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).