1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol

C19H34O3 — CID 12686214

IUPAC1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol
SMILESCCOC(C#CC1(O)CCCCCCCCCCC1)OCC
InChIInChI=1S/C19H34O3/c1-3-21-18(22-4-2)14-17-19(20)15-12-10-8-6-5-7-9-11-13-16-19/h18,20H,3-13,15-16H2,1-2H3
InChIKeyLIECXPBVBIJIOP-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.42
Rot. Bonds4

About 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol

1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol (PubChem CID 12686214) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol.

Molecular Properties

Compound Name1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol
PubChem CID12686214
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol
SMILESCCOC(C#CC1(O)CCCCCCCCCCC1)OCC
InChIInChI=1S/C19H34O3/c1-3-21-18(22-4-2)14-17-19(20)15-12-10-8-6-5-7-9-11-13-16-19/h18,20H,3-13,15-16H2,1-2H3
InChIKeyLIECXPBVBIJIOP-UHFFFAOYSA-N
XLogP4.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.42
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol?
The IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol (CID 12686214) is 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol.
What is the SMILES notation for 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol?
The canonical SMILES for 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol is CCOC(C#CC1(O)CCCCCCCCCCC1)OCC.
What is the InChIKey of 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol?
The InChIKey is LIECXPBVBIJIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-21-18(22-4-2)14-17-19(20)15-12-10-8-6-5-7-9-11-13-16-19/h18,20H,3-13,15-16H2,1-2H3.
What are the key properties of 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol?
1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol has a molecular weight of 310.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxyprop-1-ynyl)cyclododecan-1-ol is sourced from PubChem (CID 12686214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).