(3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol

C12H22O3 — CID 138567827

IUPAC(3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol
SMILESC=C(CCCC)O[C@H]1COC(C)[C@@H](O)C1
InChIInChI=1S/C12H22O3/c1-4-5-6-9(2)15-11-7-12(13)10(3)14-8-11/h10-13H,2,4-8H2,1,3H3/t10?,11-,12+/m1/s1
InChIKeyFBSZFLWEAVKZMQ-SAIIYOCFSA-N
MW214.30 g/mol
LogP2.25
Rot. Bonds5

About (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol

(3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol (PubChem CID 138567827) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol
PubChem CID138567827
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol
SMILESC=C(CCCC)O[C@H]1COC(C)[C@@H](O)C1
InChIInChI=1S/C12H22O3/c1-4-5-6-9(2)15-11-7-12(13)10(3)14-8-11/h10-13H,2,4-8H2,1,3H3/t10?,11-,12+/m1/s1
InChIKeyFBSZFLWEAVKZMQ-SAIIYOCFSA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol?
The IUPAC name of (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol (CID 138567827) is (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol.
What is the SMILES notation for (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol?
The canonical SMILES for (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol is C=C(CCCC)O[C@H]1COC(C)[C@@H](O)C1.
What is the InChIKey of (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol?
The InChIKey is FBSZFLWEAVKZMQ-SAIIYOCFSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-9(2)15-11-7-12(13)10(3)14-8-11/h10-13H,2,4-8H2,1,3H3/t10?,11-,12+/m1/s1.
What are the key properties of (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol?
(3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol has a molecular weight of 214.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-hex-1-en-2-yloxy-2-methyloxan-3-ol is sourced from PubChem (CID 138567827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).