7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene

C29H34O — CID 163936141

IUPAC7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene
SMILESCC1CCC2C=C3C(=CC12)C(C)(C)c1cc(Oc2ccc(C(C)(C)C)cc2)ccc13
InChIInChI=1S/C29H34O/c1-18-7-8-19-15-25-23-14-13-22(16-26(23)29(5,6)27(25)17-24(18)19)30-21-11-9-20(10-12-21)28(2,3)4/h9-19,24H,7-8H2,1-6H3
InChIKeyRMZBFAGVNZLACB-UHFFFAOYSA-N
MW398.59 g/mol
LogP8.05
Rot. Bonds2

About 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene

7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene (PubChem CID 163936141) has the molecular formula C29H34O and a molecular weight of 398.59 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene
PubChem CID163936141
Molecular FormulaC29H34O
Molecular Weight398.59 g/mol
Exact Mass398.26
IUPAC Name7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene
SMILESCC1CCC2C=C3C(=CC12)C(C)(C)c1cc(Oc2ccc(C(C)(C)C)cc2)ccc13
InChIInChI=1S/C29H34O/c1-18-7-8-19-15-25-23-14-13-22(16-26(23)29(5,6)27(25)17-24(18)19)30-21-11-9-20(10-12-21)28(2,3)4/h9-19,24H,7-8H2,1-6H3
InChIKeyRMZBFAGVNZLACB-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene?
The IUPAC name of 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene (CID 163936141) is 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene.
What is the SMILES notation for 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene?
The canonical SMILES for 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene is CC1CCC2C=C3C(=CC12)C(C)(C)c1cc(Oc2ccc(C(C)(C)C)cc2)ccc13.
What is the InChIKey of 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene?
The InChIKey is RMZBFAGVNZLACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O/c1-18-7-8-19-15-25-23-14-13-22(16-26(23)29(5,6)27(25)17-24(18)19)30-21-11-9-20(10-12-21)28(2,3)4/h9-19,24H,7-8H2,1-6H3.
What are the key properties of 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene?
7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene has a molecular weight of 398.59 g/mol, XLogP of 8.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)-1,9,9-trimethyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b]fluorene is sourced from PubChem (CID 163936141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).