(2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol

C13H26O3 — CID 102294671

IUPAC(2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol
SMILESCCCCOC[C@@H]1C[C@H](O)C[C@H](CCC)O1
InChIInChI=1S/C13H26O3/c1-3-5-7-15-10-13-9-11(14)8-12(16-13)6-4-2/h11-14H,3-10H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyIIBYCHHMUSNVLO-AGIUHOORSA-N
MW230.35 g/mol
LogP2.51
Rot. Bonds7

About (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol

(2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol (PubChem CID 102294671) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol.

Molecular Properties

Compound Name(2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol
PubChem CID102294671
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol
SMILESCCCCOC[C@@H]1C[C@H](O)C[C@H](CCC)O1
InChIInChI=1S/C13H26O3/c1-3-5-7-15-10-13-9-11(14)8-12(16-13)6-4-2/h11-14H,3-10H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyIIBYCHHMUSNVLO-AGIUHOORSA-N
XLogP2.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
CID 166063430
CID 166063430
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CID 102503565
N-[[5-(butoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62450434
2-(pentoxymethyl)oxirane
CID 160890113
N-[[5-(2-butoxyethoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62457736
[(2R,5R)-5-(propoxymethyl)oxolan-2-yl]methanol
CID 122607745
[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium
CID 140746023
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol?
The IUPAC name of (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol (CID 102294671) is (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol.
What is the SMILES notation for (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol?
The canonical SMILES for (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol is CCCCOC[C@@H]1C[C@H](O)C[C@H](CCC)O1.
What is the InChIKey of (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol?
The InChIKey is IIBYCHHMUSNVLO-AGIUHOORSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-5-7-15-10-13-9-11(14)8-12(16-13)6-4-2/h11-14H,3-10H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol?
(2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol has a molecular weight of 230.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol is sourced from PubChem (CID 102294671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).