1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene

C18H30O — CID 23072321

IUPAC1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene
SMILESC=C(C)COC1=C2C(CCC1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C18H30O/c1-12(2)11-19-15-10-8-9-14-16(15)18(6,7)13(3)17(14,4)5/h13-14H,1,8-11H2,2-7H3
InChIKeyDDXNELWZVYEPRE-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.34
Rot. Bonds3

About 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene

1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene (PubChem CID 23072321) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene.

Molecular Properties

Compound Name1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene
PubChem CID23072321
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene
SMILESC=C(C)COC1=C2C(CCC1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C18H30O/c1-12(2)11-19-15-10-8-9-14-16(15)18(6,7)13(3)17(14,4)5/h13-14H,1,8-11H2,2-7H3
InChIKeyDDXNELWZVYEPRE-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.34
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 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene?
The IUPAC name of 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene (CID 23072321) is 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene.
What is the SMILES notation for 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene?
The canonical SMILES for 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene is C=C(C)COC1=C2C(CCC1)C(C)(C)C(C)C2(C)C.
What is the InChIKey of 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene?
The InChIKey is DDXNELWZVYEPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-12(2)11-19-15-10-8-9-14-16(15)18(6,7)13(3)17(14,4)5/h13-14H,1,8-11H2,2-7H3.
What are the key properties of 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene?
1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene has a molecular weight of 262.44 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentamethyl-7-(2-methylprop-2-enoxy)-3a,4,5,6-tetrahydro-2H-indene is sourced from PubChem (CID 23072321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).