(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene

C14H23IO2 — CID 102192998

IUPAC(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](OC(CI)OCC)C1
InChIInChI=1S/C14H23IO2/c1-5-16-14(9-15)17-13-8-12(10(2)3)7-6-11(13)4/h6,12-14H,2,5,7-9H2,1,3-4H3/t12-,13-,14?/m0/s1
InChIKeyUPKLYDCFASGDIV-RFHHWMCGSA-N
MW350.24 g/mol
LogP4.10
Rot. Bonds6

About (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene

(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 102192998) has the molecular formula C14H23IO2 and a molecular weight of 350.24 g/mol. Its IUPAC name is (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID102192998
Molecular FormulaC14H23IO2
Molecular Weight350.24 g/mol
Exact Mass350.07
IUPAC Name(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](OC(CI)OCC)C1
InChIInChI=1S/C14H23IO2/c1-5-16-14(9-15)17-13-8-12(10(2)3)7-6-11(13)4/h6,12-14H,2,5,7-9H2,1,3-4H3/t12-,13-,14?/m0/s1
InChIKeyUPKLYDCFASGDIV-RFHHWMCGSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 102192998) is (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)[C@H]1CC=C(C)[C@@H](OC(CI)OCC)C1.
What is the InChIKey of (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is UPKLYDCFASGDIV-RFHHWMCGSA-N. The full InChI is InChI=1S/C14H23IO2/c1-5-16-14(9-15)17-13-8-12(10(2)3)7-6-11(13)4/h6,12-14H,2,5,7-9H2,1,3-4H3/t12-,13-,14?/m0/s1.
What are the key properties of (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
(4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 350.24 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(1-ethoxy-2-iodoethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 102192998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).