(3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol

C12H18O2 — CID 155712085

IUPAC(3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol
SMILESCC1=C(C)C(OCO)=CC(C)(C)C=C1
InChIInChI=1S/C12H18O2/c1-9-5-6-12(3,4)7-11(10(9)2)14-8-13/h5-7,13H,8H2,1-4H3
InChIKeyQZACRXDPBJWUIU-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.77
Rot. Bonds2

About (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol

(3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol (PubChem CID 155712085) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol.

Molecular Properties

Compound Name(3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol
PubChem CID155712085
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol
SMILESCC1=C(C)C(OCO)=CC(C)(C)C=C1
InChIInChI=1S/C12H18O2/c1-9-5-6-12(3,4)7-11(10(9)2)14-8-13/h5-7,13H,8H2,1-4H3
InChIKeyQZACRXDPBJWUIU-UHFFFAOYSA-N
XLogP2.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol?
The IUPAC name of (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol (CID 155712085) is (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol.
What is the SMILES notation for (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol?
The canonical SMILES for (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol is CC1=C(C)C(OCO)=CC(C)(C)C=C1.
What is the InChIKey of (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol?
The InChIKey is QZACRXDPBJWUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-6-12(3,4)7-11(10(9)2)14-8-13/h5-7,13H,8H2,1-4H3.
What are the key properties of (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol?
(3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol has a molecular weight of 194.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,6,7-tetramethylcyclohepta-1,4,6-trien-1-yl)oxymethanol is sourced from PubChem (CID 155712085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).