1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol

C19H30O3 — CID 23338328

IUPAC1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESC=CC(C)(C#CC1(O)C(C)=CCCC1(C)C)OC(C)OCC
InChIInChI=1S/C19H30O3/c1-8-18(7,22-16(4)21-9-2)13-14-19(20)15(3)11-10-12-17(19,5)6/h8,11,16,20H,1,9-10,12H2,2-7H3
InChIKeySTTMCPSMECVXIC-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.83
Rot. Bonds5

About 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol

1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol (PubChem CID 23338328) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
PubChem CID23338328
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESC=CC(C)(C#CC1(O)C(C)=CCCC1(C)C)OC(C)OCC
InChIInChI=1S/C19H30O3/c1-8-18(7,22-16(4)21-9-2)13-14-19(20)15(3)11-10-12-17(19,5)6/h8,11,16,20H,1,9-10,12H2,2-7H3
InChIKeySTTMCPSMECVXIC-UHFFFAOYSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol (CID 23338328) is 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol is C=CC(C)(C#CC1(O)C(C)=CCCC1(C)C)OC(C)OCC.
What is the InChIKey of 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is STTMCPSMECVXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-8-18(7,22-16(4)21-9-2)13-14-19(20)15(3)11-10-12-17(19,5)6/h8,11,16,20H,1,9-10,12H2,2-7H3.
What are the key properties of 1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 306.45 g/mol, XLogP of 3.83, 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)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 23338328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).