5-dodecoxy-2-methylpentane-1,2,4-triol

C18H38O4 — CID 173058148

IUPAC5-dodecoxy-2-methylpentane-1,2,4-triol
SMILESCCCCCCCCCCCCOCC(O)CC(C)(O)CO
InChIInChI=1S/C18H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-22-15-17(20)14-18(2,21)16-19/h17,19-21H,3-16H2,1-2H3
InChIKeyXOQHNGWYVLRDDZ-UHFFFAOYSA-N
MW318.50 g/mol
LogP3.42
Rot. Bonds16

About 5-dodecoxy-2-methylpentane-1,2,4-triol

5-dodecoxy-2-methylpentane-1,2,4-triol (PubChem CID 173058148) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 5-dodecoxy-2-methylpentane-1,2,4-triol.

Molecular Properties

Compound Name5-dodecoxy-2-methylpentane-1,2,4-triol
PubChem CID173058148
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name5-dodecoxy-2-methylpentane-1,2,4-triol
SMILESCCCCCCCCCCCCOCC(O)CC(C)(O)CO
InChIInChI=1S/C18H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-22-15-17(20)14-18(2,21)16-19/h17,19-21H,3-16H2,1-2H3
InChIKeyXOQHNGWYVLRDDZ-UHFFFAOYSA-N
XLogP3.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol
CID 59593571
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-1-octoxybutan-2-ol
CID 88988399
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
1-icosoxybutan-2-ol
CID 58176389
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
1-octadecoxyicosan-2-ol
CID 88758338

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-methylpentane-1,2,4-triol?
The IUPAC name of 5-dodecoxy-2-methylpentane-1,2,4-triol (CID 173058148) is 5-dodecoxy-2-methylpentane-1,2,4-triol.
What is the SMILES notation for 5-dodecoxy-2-methylpentane-1,2,4-triol?
The canonical SMILES for 5-dodecoxy-2-methylpentane-1,2,4-triol is CCCCCCCCCCCCOCC(O)CC(C)(O)CO.
What is the InChIKey of 5-dodecoxy-2-methylpentane-1,2,4-triol?
The InChIKey is XOQHNGWYVLRDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-22-15-17(20)14-18(2,21)16-19/h17,19-21H,3-16H2,1-2H3.
What are the key properties of 5-dodecoxy-2-methylpentane-1,2,4-triol?
5-dodecoxy-2-methylpentane-1,2,4-triol has a molecular weight of 318.50 g/mol, XLogP of 3.42, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-methylpentane-1,2,4-triol is sourced from PubChem (CID 173058148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).