1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol

C18H30O3 — CID 165342452

IUPAC1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol
SMILESCCOC(C)OC(C)C#CC1(O)C=C(C)CCC1C(C)C
InChIInChI=1S/C18H30O3/c1-7-20-16(6)21-15(5)10-11-18(19)12-14(4)8-9-17(18)13(2)3/h12-13,15-17,19H,7-9H2,1-6H3
InChIKeyPSGWVYWYWXGZRS-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.52
Rot. Bonds5

About 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol

1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol (PubChem CID 165342452) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol
PubChem CID165342452
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol
SMILESCCOC(C)OC(C)C#CC1(O)C=C(C)CCC1C(C)C
InChIInChI=1S/C18H30O3/c1-7-20-16(6)21-15(5)10-11-18(19)12-14(4)8-9-17(18)13(2)3/h12-13,15-17,19H,7-9H2,1-6H3
InChIKeyPSGWVYWYWXGZRS-UHFFFAOYSA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol 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-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol?
The IUPAC name of 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol (CID 165342452) is 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol?
The canonical SMILES for 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol is CCOC(C)OC(C)C#CC1(O)C=C(C)CCC1C(C)C.
What is the InChIKey of 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol?
The InChIKey is PSGWVYWYWXGZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-20-16(6)21-15(5)10-11-18(19)12-14(4)8-9-17(18)13(2)3/h12-13,15-17,19H,7-9H2,1-6H3.
What are the key properties of 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol?
1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol has a molecular weight of 294.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethoxyethoxy)but-1-ynyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol is sourced from PubChem (CID 165342452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).