(2R,3R)-3-octoxybutan-2-ol

C12H26O2 — CID 54496266

IUPAC(2R,3R)-3-octoxybutan-2-ol
SMILESCCCCCCCCO[C@H](C)[C@@H](C)O
InChIInChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-14-12(3)11(2)13/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyXZIHJZJVRLTKOD-VXGBXAGGSA-N
MW202.34 g/mol
LogP3.13
Rot. Bonds9

About (2R,3R)-3-octoxybutan-2-ol

(2R,3R)-3-octoxybutan-2-ol (PubChem CID 54496266) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (2R,3R)-3-octoxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-octoxybutan-2-ol
PubChem CID54496266
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name(2R,3R)-3-octoxybutan-2-ol
SMILESCCCCCCCCO[C@H](C)[C@@H](C)O
InChIInChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-14-12(3)11(2)13/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyXZIHJZJVRLTKOD-VXGBXAGGSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptacontoxyethanol
CID 169098461
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
methyl 2-hydroxy-3-octadecoxybutanoate
CID 175428260
1-amino-1-octoxypropan-2-ol
CID 174604466
icosoxymethanediol
CID 175975847
1-pentoxyethanol
CID 19598527
1-(1-hexoxyethoxy)ethanol
CID 22559456
2-octoxypentan-3-amine
CID 43127877
1-(dimethylamino)-1-octadecoxypropan-2-ol
CID 87463227
3-methylbutan-2-yloxy(tridecoxy)methanol
CID 172566748
3-pentoxybutan-2-amine
CID 61352378
1-undecoxypropan-1-ol
CID 139971923

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-octoxybutan-2-ol?
The IUPAC name of (2R,3R)-3-octoxybutan-2-ol (CID 54496266) is (2R,3R)-3-octoxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-octoxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-octoxybutan-2-ol is CCCCCCCCO[C@H](C)[C@@H](C)O.
What is the InChIKey of (2R,3R)-3-octoxybutan-2-ol?
The InChIKey is XZIHJZJVRLTKOD-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-14-12(3)11(2)13/h11-13H,4-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-octoxybutan-2-ol?
(2R,3R)-3-octoxybutan-2-ol has a molecular weight of 202.34 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-octoxybutan-2-ol is sourced from PubChem (CID 54496266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).