3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one

C24H37NO3 — CID 70181467

IUPAC3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one
SMILESCCC(C)C1C(C)=CC2CC(C)CC(C)C2C1C(=O)C1=CC(C)(OC)NC1=O
InChIInChI=1S/C24H37NO3/c1-8-14(3)19-16(5)11-17-10-13(2)9-15(4)20(17)21(19)22(26)18-12-24(6,28-7)25-23(18)27/h11-15,17,19-21H,8-10H2,1-7H3,(H,25,27)
InChIKeyOJBFFIMQDZDJAK-UHFFFAOYSA-N
MW387.56 g/mol
LogP4.51
Rot. Bonds5

About 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one

3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one (PubChem CID 70181467) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one
PubChem CID70181467
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one
SMILESCCC(C)C1C(C)=CC2CC(C)CC(C)C2C1C(=O)C1=CC(C)(OC)NC1=O
InChIInChI=1S/C24H37NO3/c1-8-14(3)19-16(5)11-17-10-13(2)9-15(4)20(17)21(19)22(26)18-12-24(6,28-7)25-23(18)27/h11-15,17,19-21H,8-10H2,1-7H3,(H,25,27)
InChIKeyOJBFFIMQDZDJAK-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one?
The IUPAC name of 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one (CID 70181467) is 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one.
What is the SMILES notation for 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one?
The canonical SMILES for 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one is CCC(C)C1C(C)=CC2CC(C)CC(C)C2C1C(=O)C1=CC(C)(OC)NC1=O.
What is the InChIKey of 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one?
The InChIKey is OJBFFIMQDZDJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3/c1-8-14(3)19-16(5)11-17-10-13(2)9-15(4)20(17)21(19)22(26)18-12-24(6,28-7)25-23(18)27/h11-15,17,19-21H,8-10H2,1-7H3,(H,25,27).
What are the key properties of 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one?
3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one has a molecular weight of 387.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-methoxy-5-methyl-1H-pyrrol-2-one is sourced from PubChem (CID 70181467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).