2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol

C12H20O — CID 130855397

IUPAC2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol
SMILESCC#CCCC(C)(O)C1CC1(C)C
InChIInChI=1S/C12H20O/c1-5-6-7-8-12(4,13)10-9-11(10,2)3/h10,13H,7-9H2,1-4H3
InChIKeyCCRFVORSLONVML-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.59
Rot. Bonds3

About 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol

2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol (PubChem CID 130855397) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol.

Molecular Properties

Compound Name2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol
PubChem CID130855397
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol
SMILESCC#CCCC(C)(O)C1CC1(C)C
InChIInChI=1S/C12H20O/c1-5-6-7-8-12(4,13)10-9-11(10,2)3/h10,13H,7-9H2,1-4H3
InChIKeyCCRFVORSLONVML-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol?
The IUPAC name of 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol (CID 130855397) is 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol.
What is the SMILES notation for 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol?
The canonical SMILES for 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol is CC#CCCC(C)(O)C1CC1(C)C.
What is the InChIKey of 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol?
The InChIKey is CCRFVORSLONVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-6-7-8-12(4,13)10-9-11(10,2)3/h10,13H,7-9H2,1-4H3.
What are the key properties of 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol?
2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol has a molecular weight of 180.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylcyclopropyl)hept-5-yn-2-ol is sourced from PubChem (CID 130855397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).