1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol

C17H30O2 — CID 2945488

IUPAC1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol
SMILESCC(C)(O)C#CC1(O)CCCCCCCCCCC1
InChIInChI=1S/C17H30O2/c1-16(2,18)14-15-17(19)12-10-8-6-4-3-5-7-9-11-13-17/h18-19H,3-13H2,1-2H3
InChIKeyNYBRBVNFZJFIDN-UHFFFAOYSA-N
MW266.42 g/mol
LogP3.80
Rot. Bonds

About 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol

1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol (PubChem CID 2945488) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol
PubChem CID2945488
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol
SMILESCC(C)(O)C#CC1(O)CCCCCCCCCCC1
InChIInChI=1S/C17H30O2/c1-16(2,18)14-15-17(19)12-10-8-6-4-3-5-7-9-11-13-17/h18-19H,3-13H2,1-2H3
InChIKeyNYBRBVNFZJFIDN-UHFFFAOYSA-N
XLogP3.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol?
The IUPAC name of 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol (CID 2945488) is 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol.
What is the SMILES notation for 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol?
The canonical SMILES for 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol is CC(C)(O)C#CC1(O)CCCCCCCCCCC1.
What is the InChIKey of 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol?
The InChIKey is NYBRBVNFZJFIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-16(2,18)14-15-17(19)12-10-8-6-4-3-5-7-9-11-13-17/h18-19H,3-13H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol?
1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol has a molecular weight of 266.42 g/mol, XLogP of 3.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbut-1-ynyl)cyclododecan-1-ol is sourced from PubChem (CID 2945488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).