1,4-dioctoxybutan-2-ol

C20H42O3 — CID 91047029

IUPAC1,4-dioctoxybutan-2-ol
SMILESCCCCCCCCOCCC(O)COCCCCCCCC
InChIInChI=1S/C20H42O3/c1-3-5-7-9-11-13-16-22-18-15-20(21)19-23-17-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3
InChIKeyRQEJVKCBQPQKOX-UHFFFAOYSA-N
MW330.55 g/mol
LogP5.49
Rot. Bonds19

About 1,4-dioctoxybutan-2-ol

1,4-dioctoxybutan-2-ol (PubChem CID 91047029) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is 1,4-dioctoxybutan-2-ol.

Molecular Properties

Compound Name1,4-dioctoxybutan-2-ol
PubChem CID91047029
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Name1,4-dioctoxybutan-2-ol
SMILESCCCCCCCCOCCC(O)COCCCCCCCC
InChIInChI=1S/C20H42O3/c1-3-5-7-9-11-13-16-22-18-15-20(21)19-23-17-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3
InChIKeyRQEJVKCBQPQKOX-UHFFFAOYSA-N
XLogP5.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 55.49
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

1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-1-octoxybutan-2-ol
CID 88988399
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
1-icosoxybutan-2-ol
CID 58176389
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
4-[8-(3-hydroxy-4-methoxybutoxy)octoxy]-1-methoxybutan-2-ol
CID 177262274
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628

Frequently Asked Questions

What is the IUPAC name of 1,4-dioctoxybutan-2-ol?
The IUPAC name of 1,4-dioctoxybutan-2-ol (CID 91047029) is 1,4-dioctoxybutan-2-ol.
What is the SMILES notation for 1,4-dioctoxybutan-2-ol?
The canonical SMILES for 1,4-dioctoxybutan-2-ol is CCCCCCCCOCCC(O)COCCCCCCCC.
What is the InChIKey of 1,4-dioctoxybutan-2-ol?
The InChIKey is RQEJVKCBQPQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3/c1-3-5-7-9-11-13-16-22-18-15-20(21)19-23-17-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3.
What are the key properties of 1,4-dioctoxybutan-2-ol?
1,4-dioctoxybutan-2-ol has a molecular weight of 330.55 g/mol, XLogP of 5.49, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctoxybutan-2-ol is sourced from PubChem (CID 91047029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).