(2S)-1-octoxybutan-2-ol

C12H26O2 — CID 88988399

IUPAC(2S)-1-octoxybutan-2-ol
SMILESCCCCCCCCOC[C@@H](O)CC
InChIInChI=1S/C12H26O2/c1-3-5-6-7-8-9-10-14-11-12(13)4-2/h12-13H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyRFYZIHMISWXPNP-LBPRGKRZSA-N
MW202.34 g/mol
LogP3.13
Rot. Bonds10

About (2S)-1-octoxybutan-2-ol

(2S)-1-octoxybutan-2-ol (PubChem CID 88988399) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (2S)-1-octoxybutan-2-ol.

Molecular Properties

Compound Name(2S)-1-octoxybutan-2-ol
PubChem CID88988399
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name(2S)-1-octoxybutan-2-ol
SMILESCCCCCCCCOC[C@@H](O)CC
InChIInChI=1S/C12H26O2/c1-3-5-6-7-8-9-10-14-11-12(13)4-2/h12-13H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyRFYZIHMISWXPNP-LBPRGKRZSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
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-icosoxybutan-2-ol
CID 58176389
(2R)-1-butoxybutan-2-ol
CID 27255938
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2R)-1-fluoro-3-pentoxypropan-2-ol
CID 55250339
1-octadecoxyicosan-2-ol
CID 88758338
1-octoxydecan-2-ol
CID 57119039
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
1-amino-3-heptoxypropan-2-ol
CID 43128013
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602

Frequently Asked Questions

What is the IUPAC name of (2S)-1-octoxybutan-2-ol?
The IUPAC name of (2S)-1-octoxybutan-2-ol (CID 88988399) is (2S)-1-octoxybutan-2-ol.
What is the SMILES notation for (2S)-1-octoxybutan-2-ol?
The canonical SMILES for (2S)-1-octoxybutan-2-ol is CCCCCCCCOC[C@@H](O)CC.
What is the InChIKey of (2S)-1-octoxybutan-2-ol?
The InChIKey is RFYZIHMISWXPNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H26O2/c1-3-5-6-7-8-9-10-14-11-12(13)4-2/h12-13H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-octoxybutan-2-ol?
(2S)-1-octoxybutan-2-ol has a molecular weight of 202.34 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-octoxybutan-2-ol is sourced from PubChem (CID 88988399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).