(1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane

C18H30O — CID 15417807

IUPAC(1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane
SMILESCCCC/C=C/C#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H30O/c1-5-6-7-8-9-10-13-19-18-14-16(4)11-12-17(18)15(2)3/h8-9,15-18H,5-7,11-12,14H2,1-4H3/b9-8+/t16-,17+,18-/m1/s1
InChIKeyFXRDFPCQJCFQRO-RBVZIQTCSA-N
MW262.44 g/mol
LogP5.17
Rot. Bonds5

About (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane

(1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane (PubChem CID 15417807) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane
PubChem CID15417807
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane
SMILESCCCC/C=C/C#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H30O/c1-5-6-7-8-9-10-13-19-18-14-16(4)11-12-17(18)15(2)3/h8-9,15-18H,5-7,11-12,14H2,1-4H3/b9-8+/t16-,17+,18-/m1/s1
InChIKeyFXRDFPCQJCFQRO-RBVZIQTCSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-butoxypropyl)-4-[(E)-3-fluoroprop-1-enyl]cyclohexane
CID 90464674
1-[(E)-prop-1-enyl]-4-[(E)-3,6,7-trimethyl-10-(trifluoromethoxy)undec-1-enyl]cyclohexane
CID 142549390
(1S,2R,4R)-4-methyl-2-[(1E,3Z)-octa-1,3-dienoxy]-1-propan-2-ylcyclohexane
CID 11065337
(1S,2R,4R)-4-methyl-2-[(Z)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane
CID 15417808
(1S,2R,4R)-4-methyl-2-[(1Z,3E)-octa-1,3-dienoxy]-1-propan-2-ylcyclohexane
CID 15417810
(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 15449907
(1S,2R,4R)-4-methyl-2-pent-4-en-1-ynoxy-1-propan-2-ylcyclohexane
CID 134920918
(1S,2R,4R)-4-methyl-2-[(1Z,3Z)-octa-1,3-dienoxy]-1-propan-2-ylcyclohexane
CID 134932427
(1S,2R,4R)-4-methyl-2-pent-4-enoxy-1-propan-2-ylcyclohexane
CID 162401369
[2-[(E)-1-fluorooxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexyl] hypofluorite
CID 143840014
1-methoxy-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 15177793
1-(methoxymethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 18702628

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane (CID 15417807) is (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane is CCCC/C=C/C#CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane?
The InChIKey is FXRDFPCQJCFQRO-RBVZIQTCSA-N. The full InChI is InChI=1S/C18H30O/c1-5-6-7-8-9-10-13-19-18-14-16(4)11-12-17(18)15(2)3/h8-9,15-18H,5-7,11-12,14H2,1-4H3/b9-8+/t16-,17+,18-/m1/s1.
What are the key properties of (1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane?
(1S,2R,4R)-4-methyl-2-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane has a molecular weight of 262.44 g/mol, XLogP of 5.17, 5 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-[(E)-oct-3-en-1-ynoxy]-1-propan-2-ylcyclohexane is sourced from PubChem (CID 15417807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).