1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one

C20H30O — CID 71447340

IUPAC1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
SMILESCC(C)=CCCC1(C)C2C(=O)C=C3CCCC(C)C3(C)C21
InChIInChI=1S/C20H30O/c1-13(2)8-7-11-19(4)17-16(21)12-15-10-6-9-14(3)20(15,5)18(17)19/h8,12,14,17-18H,6-7,9-11H2,1-5H3
InChIKeyUMWCYOSJOSAMFG-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.32
Rot. Bonds3

About 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one

1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one (PubChem CID 71447340) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one.

Molecular Properties

Compound Name1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
PubChem CID71447340
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
SMILESCC(C)=CCCC1(C)C2C(=O)C=C3CCCC(C)C3(C)C21
InChIInChI=1S/C20H30O/c1-13(2)8-7-11-19(4)17-16(21)12-15-10-6-9-14(3)20(15,5)18(17)19/h8,12,14,17-18H,6-7,9-11H2,1-5H3
InChIKeyUMWCYOSJOSAMFG-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The IUPAC name of 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one (CID 71447340) is 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one.
What is the SMILES notation for 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The canonical SMILES for 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one is CC(C)=CCCC1(C)C2C(=O)C=C3CCCC(C)C3(C)C21.
What is the InChIKey of 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The InChIKey is UMWCYOSJOSAMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-13(2)8-7-11-19(4)17-16(21)12-15-10-6-9-14(3)20(15,5)18(17)19/h8,12,14,17-18H,6-7,9-11H2,1-5H3.
What are the key properties of 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one is sourced from PubChem (CID 71447340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).