1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol

C30H50O3 — CID 123253989

IUPAC1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol
SMILESCCC1(OC(O)COC2=CC=CC3C2C=CCCC3C(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C30H50O3/c1-8-30(18-11-12-19-30)33-27(31)21-32-26-17-13-16-22-23(14-9-10-15-24(22)26)25(29(5,6)7)20-28(2,3)4/h10,13,15-17,22-25,27,31H,8-9,11-12,14,18-21H2,1-7H3
InChIKeyXSAJSOQDSKPZTD-UHFFFAOYSA-N
MW458.73 g/mol
LogP7.81
Rot. Bonds8

About 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol

1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol (PubChem CID 123253989) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol.

Molecular Properties

Compound Name1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol
PubChem CID123253989
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol
SMILESCCC1(OC(O)COC2=CC=CC3C2C=CCCC3C(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C30H50O3/c1-8-30(18-11-12-19-30)33-27(31)21-32-26-17-13-16-22-23(14-9-10-15-24(22)26)25(29(5,6)7)20-28(2,3)4/h10,13,15-17,22-25,27,31H,8-9,11-12,14,18-21H2,1-7H3
InChIKeyXSAJSOQDSKPZTD-UHFFFAOYSA-N
XLogP7.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol?
The IUPAC name of 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol (CID 123253989) is 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol.
What is the SMILES notation for 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol?
The canonical SMILES for 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol is CCC1(OC(O)COC2=CC=CC3C2C=CCCC3C(CC(C)(C)C)C(C)(C)C)CCCC1.
What is the InChIKey of 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol?
The InChIKey is XSAJSOQDSKPZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-8-30(18-11-12-19-30)33-27(31)21-32-26-17-13-16-22-23(14-9-10-15-24(22)26)25(29(5,6)7)20-28(2,3)4/h10,13,15-17,22-25,27,31H,8-9,11-12,14,18-21H2,1-7H3.
What are the key properties of 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol?
1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol has a molecular weight of 458.73 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylcyclopentyl)oxy-2-[[9-(2,2,5,5-tetramethylhexan-3-yl)-7,8,9,9a-tetrahydro-4aH-benzo[7]annulen-4-yl]oxy]ethanol is sourced from PubChem (CID 123253989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).