2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene

C27H44O2 — CID 123947612

IUPAC2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene
SMILESCCC(C)(C)C1C2=C(C=C(OC(C)OCC3=CCCCC3)CC2)CC1C(C)(C)C
InChIInChI=1S/C27H44O2/c1-8-27(6,7)25-23-15-14-22(16-21(23)17-24(25)26(3,4)5)29-19(2)28-18-20-12-10-9-11-13-20/h12,16,19,24-25H,8-11,13-15,17-18H2,1-7H3
InChIKeyAMPSUXFCRKGBDT-UHFFFAOYSA-N
MW400.65 g/mol
LogP7.96
Rot. Bonds7

About 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene

2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene (PubChem CID 123947612) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene.

Molecular Properties

Compound Name2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene
PubChem CID123947612
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene
SMILESCCC(C)(C)C1C2=C(C=C(OC(C)OCC3=CCCCC3)CC2)CC1C(C)(C)C
InChIInChI=1S/C27H44O2/c1-8-27(6,7)25-23-15-14-22(16-21(23)17-24(25)26(3,4)5)29-19(2)28-18-20-12-10-9-11-13-20/h12,16,19,24-25H,8-11,13-15,17-18H2,1-7H3
InChIKeyAMPSUXFCRKGBDT-UHFFFAOYSA-N
XLogP7.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene?
The IUPAC name of 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene (CID 123947612) is 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene.
What is the SMILES notation for 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene?
The canonical SMILES for 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene is CCC(C)(C)C1C2=C(C=C(OC(C)OCC3=CCCCC3)CC2)CC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene?
The InChIKey is AMPSUXFCRKGBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-8-27(6,7)25-23-15-14-22(16-21(23)17-24(25)26(3,4)5)29-19(2)28-18-20-12-10-9-11-13-20/h12,16,19,24-25H,8-11,13-15,17-18H2,1-7H3.
What are the key properties of 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene?
2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene has a molecular weight of 400.65 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[1-(cyclohexen-1-ylmethoxy)ethoxy]-3-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1H-indene is sourced from PubChem (CID 123947612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).