CID 102247399

C12H21O — CID 102247399

IUPAC—
SMILES[CH]=C1C(CC(C)(C)C)COC1(C)C
InChIInChI=1S/C12H21O/c1-9-10(7-11(2,3)4)8-13-12(9,5)6/h1,10H,7-8H2,2-6H3
InChIKeyFZRGFFYIIUQLRF-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.21
Rot. Bonds1

About CID 102247399

CID 102247399 (PubChem CID 102247399) has the molecular formula C12H21O and a molecular weight of 181.30 g/mol.

Molecular Properties

Compound NameCID 102247399
PubChem CID102247399
Molecular FormulaC12H21O
Molecular Weight181.30 g/mol
Exact Mass181.16
IUPAC Name—
SMILES[CH]=C1C(CC(C)(C)C)COC1(C)C
InChIInChI=1S/C12H21O/c1-9-10(7-11(2,3)4)8-13-12(9,5)6/h1,10H,7-8H2,2-6H3
InChIKeyFZRGFFYIIUQLRF-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze CID 102247399 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 102247399?
The IUPAC name of CID 102247399 (CID 102247399) is not available.
What is the SMILES notation for CID 102247399?
The canonical SMILES for CID 102247399 is [CH]=C1C(CC(C)(C)C)COC1(C)C.
What is the InChIKey of CID 102247399?
The InChIKey is FZRGFFYIIUQLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O/c1-9-10(7-11(2,3)4)8-13-12(9,5)6/h1,10H,7-8H2,2-6H3.
What are the key properties of CID 102247399?
CID 102247399 has a molecular weight of 181.30 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102247399 is sourced from PubChem (CID 102247399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).