(1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane

C13H22O — CID 10878043

IUPAC(1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane
SMILESCC#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H22O/c1-5-8-14-13-9-11(4)6-7-12(13)10(2)3/h10-13H,6-7,9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyIYDBBZVCXPJNKG-FRRDWIJNSA-N
MW194.32 g/mol
LogP3.44
Rot. Bonds2

About (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane

(1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane (PubChem CID 10878043) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane
PubChem CID10878043
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane
SMILESCC#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H22O/c1-5-8-14-13-9-11(4)6-7-12(13)10(2)3/h10-13H,6-7,9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyIYDBBZVCXPJNKG-FRRDWIJNSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.44
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)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane?
The IUPAC name of (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane (CID 10878043) is (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane.
What is the SMILES notation for (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane?
The canonical SMILES for (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane is CC#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane?
The InChIKey is IYDBBZVCXPJNKG-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H22O/c1-5-8-14-13-9-11(4)6-7-12(13)10(2)3/h10-13H,6-7,9H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane?
(1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane has a molecular weight of 194.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-methyl-1-propan-2-yl-2-prop-1-ynoxycyclohexane is sourced from PubChem (CID 10878043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).