(2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol

C13H22O3 — CID 102291857

IUPAC(2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol
SMILESC=C[C@@H]1C[C@H](O)C[C@H](/C=C\OCCCC)O1
InChIInChI=1S/C13H22O3/c1-3-5-7-15-8-6-13-10-11(14)9-12(4-2)16-13/h4,6,8,11-14H,2-3,5,7,9-10H2,1H3/b8-6-/t11-,12+,13-/m0/s1
InChIKeyBWKWGHHBHMNWFQ-CJUQRIDISA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds6

About (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol

(2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol (PubChem CID 102291857) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol.

Molecular Properties

Compound Name(2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol
PubChem CID102291857
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol
SMILESC=C[C@@H]1C[C@H](O)C[C@H](/C=C\OCCCC)O1
InChIInChI=1S/C13H22O3/c1-3-5-7-15-8-6-13-10-11(14)9-12(4-2)16-13/h4,6,8,11-14H,2-3,5,7,9-10H2,1H3/b8-6-/t11-,12+,13-/m0/s1
InChIKeyBWKWGHHBHMNWFQ-CJUQRIDISA-N
XLogP2.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2alpha-Vinyl-6alpha-[(Z)-2-(2,2,2-trifluoroethoxy)ethenyl]tetrahydro-2H-pyran-4alpha-ol
CID 66552210
6-Ethoxyoct-7-en-3-ol
CID 170282391
1-Ethenyltetrahydropyran-4-ol
CID 21682494
(2R,4S,6S)-2-[(Z)-2-cyclohexyloxyethenyl]-6-ethenyloxan-4-ol
CID 102291858
(2R,4S,6S)-2-[(Z)-2-(2-chloroethoxy)ethenyl]-6-ethenyloxan-4-ol
CID 102291860
(2R,4S,6S)-2-ethenyl-6-methyloxan-4-ol
CID 122394382
(2R,4S,6R)-2-ethenyl-6-methyloxan-4-ol
CID 138966744
(2S,4S,6R)-2-ethenyl-6-methyloxan-4-ol
CID 138966898
(2R,4R,6R)-2-ethenyl-6-methyloxan-4-ol
CID 138966899
2-[(2R,6S)-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 162415505
5-(5-Hydroxyhept-1-en-3-yloxy)hept-6-en-3-ol
CID 17785152
4-Oct-1-en-3-yloxyoxane
CID 57148131

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol?
The IUPAC name of (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol (CID 102291857) is (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol.
What is the SMILES notation for (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol?
The canonical SMILES for (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol is C=C[C@@H]1C[C@H](O)C[C@H](/C=C\OCCCC)O1.
What is the InChIKey of (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol?
The InChIKey is BWKWGHHBHMNWFQ-CJUQRIDISA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-7-15-8-6-13-10-11(14)9-12(4-2)16-13/h4,6,8,11-14H,2-3,5,7,9-10H2,1H3/b8-6-/t11-,12+,13-/m0/s1.
What are the key properties of (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol?
(2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol has a molecular weight of 226.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-2-[(Z)-2-butoxyethenyl]-6-ethenyloxan-4-ol is sourced from PubChem (CID 102291857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).