7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene

C29H44O2 — CID 91562440

IUPAC7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
SMILESCC1CCC(COC(C)OC2=CC=CC3=CC2C=CC=C3C(C(C)C)C(C)(C)C)CC1
InChIInChI=1S/C29H44O2/c1-20(2)28(29(5,6)7)26-12-8-11-25-18-24(26)10-9-13-27(25)31-22(4)30-19-23-16-14-21(3)15-17-23/h8-13,18,20-23,25,28H,14-17,19H2,1-7H3
InChIKeyRSLDXLDELBEYAD-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.00
Rot. Bonds7

About 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene

7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene (PubChem CID 91562440) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene.

Molecular Properties

Compound Name7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
PubChem CID91562440
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
SMILESCC1CCC(COC(C)OC2=CC=CC3=CC2C=CC=C3C(C(C)C)C(C)(C)C)CC1
InChIInChI=1S/C29H44O2/c1-20(2)28(29(5,6)7)26-12-8-11-25-18-24(26)10-9-13-27(25)31-22(4)30-19-23-16-14-21(3)15-17-23/h8-13,18,20-23,25,28H,14-17,19H2,1-7H3
InChIKeyRSLDXLDELBEYAD-UHFFFAOYSA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene?
The IUPAC name of 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene (CID 91562440) is 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene.
What is the SMILES notation for 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene?
The canonical SMILES for 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene is CC1CCC(COC(C)OC2=CC=CC3=CC2C=CC=C3C(C(C)C)C(C)(C)C)CC1.
What is the InChIKey of 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene?
The InChIKey is RSLDXLDELBEYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2/c1-20(2)28(29(5,6)7)26-12-8-11-25-18-24(26)10-9-13-27(25)31-22(4)30-19-23-16-14-21(3)15-17-23/h8-13,18,20-23,25,28H,14-17,19H2,1-7H3.
What are the key properties of 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene?
7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene has a molecular weight of 424.67 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(4-methylcyclohexyl)methoxy]ethoxy]-2-(2,2,4-trimethylpentan-3-yl)bicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene is sourced from PubChem (CID 91562440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).