(1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane

C15H24O — CID 134920918

IUPAC(1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane
SMILESC=CCC#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H24O/c1-5-6-7-10-16-15-11-13(4)8-9-14(15)12(2)3/h5,12-15H,1,6,8-9,11H2,2-4H3/t13-,14+,15-/m1/s1
InChIKeyBLKCJESWDZNRJY-QLFBSQMISA-N
MW220.36 g/mol
LogP4.00
Rot. Bonds3

About (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane

(1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane (PubChem CID 134920918) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane
PubChem CID134920918
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane
SMILESC=CCC#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H24O/c1-5-6-7-10-16-15-11-13(4)8-9-14(15)12(2)3/h5,12-15H,1,6,8-9,11H2,2-4H3/t13-,14+,15-/m1/s1
InChIKeyBLKCJESWDZNRJY-QLFBSQMISA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane (CID 134920918) is (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane is C=CCC#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane?
The InChIKey is BLKCJESWDZNRJY-QLFBSQMISA-N. The full InChI is InChI=1S/C15H24O/c1-5-6-7-10-16-15-11-13(4)8-9-14(15)12(2)3/h5,12-15H,1,6,8-9,11H2,2-4H3/t13-,14+,15-/m1/s1.
What are the key properties of (1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane?
(1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane has a molecular weight of 220.36 g/mol, XLogP of 4.00, 3 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-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane is sourced from PubChem (CID 134920918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).