12-hydroxycyclododec-6-yn-1-one

C12H18O2 — CID 121007216

IUPAC12-hydroxycyclododec-6-yn-1-one
SMILESO=C1CCCCC#CCCCCC1O
InChIInChI=1S/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11,13H,3-10H2
InChIKeySOYMWUOQPOGKPY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.05
Rot. Bonds

About 12-hydroxycyclododec-6-yn-1-one

12-hydroxycyclododec-6-yn-1-one (PubChem CID 121007216) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 12-hydroxycyclododec-6-yn-1-one.

Molecular Properties

Compound Name12-hydroxycyclododec-6-yn-1-one
PubChem CID121007216
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name12-hydroxycyclododec-6-yn-1-one
SMILESO=C1CCCCC#CCCCCC1O
InChIInChI=1S/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11,13H,3-10H2
InChIKeySOYMWUOQPOGKPY-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 12-hydroxycyclododec-6-yn-1-one?
The IUPAC name of 12-hydroxycyclododec-6-yn-1-one (CID 121007216) is 12-hydroxycyclododec-6-yn-1-one.
What is the SMILES notation for 12-hydroxycyclododec-6-yn-1-one?
The canonical SMILES for 12-hydroxycyclododec-6-yn-1-one is O=C1CCCCC#CCCCCC1O.
What is the InChIKey of 12-hydroxycyclododec-6-yn-1-one?
The InChIKey is SOYMWUOQPOGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11,13H,3-10H2.
What are the key properties of 12-hydroxycyclododec-6-yn-1-one?
12-hydroxycyclododec-6-yn-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxycyclododec-6-yn-1-one is sourced from PubChem (CID 121007216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).