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

C13H24O — CID 11458261

IUPAC(1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane
SMILESC=CCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C13H24O/c1-5-8-14-13-9-11(4)6-7-12(13)10(2)3/h5,10-13H,1,6-9H2,2-4H3/t11-,12+,13-/m0/s1
InChIKeyYZDYYQPSQUPRTL-XQQFMLRXSA-N
MW196.33 g/mol
LogP3.65
Rot. Bonds4

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

(1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane (PubChem CID 11458261) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane.

Molecular Properties

Compound Name(1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane
PubChem CID11458261
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane
SMILESC=CCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C13H24O/c1-5-8-14-13-9-11(4)6-7-12(13)10(2)3/h5,10-13H,1,6-9H2,2-4H3/t11-,12+,13-/m0/s1
InChIKeyYZDYYQPSQUPRTL-XQQFMLRXSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane?
The IUPAC name of (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane (CID 11458261) is (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane.
What is the SMILES notation for (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane?
The canonical SMILES for (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane is C=CCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane?
The InChIKey is YZDYYQPSQUPRTL-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H24O/c1-5-8-14-13-9-11(4)6-7-12(13)10(2)3/h5,10-13H,1,6-9H2,2-4H3/t11-,12+,13-/m0/s1.
What are the key properties of (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane?
(1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane has a molecular weight of 196.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-methyl-1-propan-2-yl-2-prop-2-enoxycyclohexane is sourced from PubChem (CID 11458261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).