(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane

C13H20O — CID 101138228

IUPAC(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane
SMILESC#CCO[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2
InChIInChI=1S/C13H20O/c1-5-8-14-11-12(2,3)10-6-7-13(11,4)9-10/h1,10-11H,6-9H2,2-4H3/t10-,11+,13+/m1/s1
InChIKeyDOPMBPNVWIMSBH-MDZLAQPJSA-N
MW192.30 g/mol
LogP2.85
Rot. Bonds2

About (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane

(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane (PubChem CID 101138228) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane
PubChem CID101138228
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane
SMILESC#CCO[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2
InChIInChI=1S/C13H20O/c1-5-8-14-11-12(2,3)10-6-7-13(11,4)9-10/h1,10-11H,6-9H2,2-4H3/t10-,11+,13+/m1/s1
InChIKeyDOPMBPNVWIMSBH-MDZLAQPJSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
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 (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane (CID 101138228) is (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane is C#CCO[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.
What is the InChIKey of (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane?
The InChIKey is DOPMBPNVWIMSBH-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H20O/c1-5-8-14-11-12(2,3)10-6-7-13(11,4)9-10/h1,10-11H,6-9H2,2-4H3/t10-,11+,13+/m1/s1.
What are the key properties of (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane?
(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane has a molecular weight of 192.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane is sourced from PubChem (CID 101138228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).