(2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol

C14H22O2 — CID 71361977

IUPAC(2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol
SMILESC[C@H](C[C@@H](C)O)OC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C14H22O2/c1-11(15)10-12(2)16-13-6-5-8-14(3,4)9-7-13/h5-9,11-12,15H,10H2,1-4H3/t11-,12-/m1/s1
InChIKeyHKRJTTLXPXXZOG-VXGBXAGGSA-N
MW222.33 g/mol
LogP3.20
Rot. Bonds4

About (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol

(2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol (PubChem CID 71361977) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol.

Molecular Properties

Compound Name(2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol
PubChem CID71361977
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol
SMILESC[C@H](C[C@@H](C)O)OC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C14H22O2/c1-11(15)10-12(2)16-13-6-5-8-14(3,4)9-7-13/h5-9,11-12,15H,10H2,1-4H3/t11-,12-/m1/s1
InChIKeyHKRJTTLXPXXZOG-VXGBXAGGSA-N
XLogP3.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol?
The IUPAC name of (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol (CID 71361977) is (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol.
What is the SMILES notation for (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol?
The canonical SMILES for (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol is C[C@H](C[C@@H](C)O)OC1=CC=CC(C)(C)C=C1.
What is the InChIKey of (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol?
The InChIKey is HKRJTTLXPXXZOG-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(15)10-12(2)16-13-6-5-8-14(3,4)9-7-13/h5-9,11-12,15H,10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol?
(2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol has a molecular weight of 222.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)oxypentan-2-ol is sourced from PubChem (CID 71361977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).