3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran

C16H24O — CID 123458406

IUPAC3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran
SMILESC=C1CC2(C)CCC3(C)CCCC(C)=C3C2O1
InChIInChI=1S/C16H24O/c1-11-6-5-7-15(3)8-9-16(4)10-12(2)17-14(16)13(11)15/h14H,2,5-10H2,1,3-4H3
InChIKeyWLAAHDCXOKMQEB-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.60
Rot. Bonds

About 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran

3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran (PubChem CID 123458406) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran.

Molecular Properties

Compound Name3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran
PubChem CID123458406
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran
SMILESC=C1CC2(C)CCC3(C)CCCC(C)=C3C2O1
InChIInChI=1S/C16H24O/c1-11-6-5-7-15(3)8-9-16(4)10-12(2)17-14(16)13(11)15/h14H,2,5-10H2,1,3-4H3
InChIKeyWLAAHDCXOKMQEB-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.60
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 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran?
The IUPAC name of 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran (CID 123458406) is 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran.
What is the SMILES notation for 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran?
The canonical SMILES for 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran is C=C1CC2(C)CCC3(C)CCCC(C)=C3C2O1.
What is the InChIKey of 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran?
The InChIKey is WLAAHDCXOKMQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-11-6-5-7-15(3)8-9-16(4)10-12(2)17-14(16)13(11)15/h14H,2,5-10H2,1,3-4H3.
What are the key properties of 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran?
3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran has a molecular weight of 232.37 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5a,9-trimethyl-2-methylidene-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran is sourced from PubChem (CID 123458406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).