(3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol

C12H22O3 — CID 23599527

IUPAC(3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
SMILESC=C[C@H](O[C@@H]1CCCCO1)C(C)(C)CO
InChIInChI=1S/C12H22O3/c1-4-10(12(2,3)9-13)15-11-7-5-6-8-14-11/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11+/m0/s1
InChIKeyZDVKXVQHYCKLHG-WDEREUQCSA-N
MW214.30 g/mol
LogP2.10
Rot. Bonds5

About (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol

(3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol (PubChem CID 23599527) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
PubChem CID23599527
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
SMILESC=C[C@H](O[C@@H]1CCCCO1)C(C)(C)CO
InChIInChI=1S/C12H22O3/c1-4-10(12(2,3)9-13)15-11-7-5-6-8-14-11/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11+/m0/s1
InChIKeyZDVKXVQHYCKLHG-WDEREUQCSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol?
The IUPAC name of (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol (CID 23599527) is (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol?
The canonical SMILES for (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol is C=C[C@H](O[C@@H]1CCCCO1)C(C)(C)CO.
What is the InChIKey of (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol?
The InChIKey is ZDVKXVQHYCKLHG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-10(12(2,3)9-13)15-11-7-5-6-8-14-11/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11+/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol?
(3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol has a molecular weight of 214.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol is sourced from PubChem (CID 23599527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).