12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid

C18H36O6 — CID 144528439

IUPAC12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid
SMILESCOC(C)[C@H](O)C[C@H](O)OCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O6/c1-15(23-2)16(19)14-18(22)24-13-11-9-7-5-3-4-6-8-10-12-17(20)21/h15-16,18-19,22H,3-14H2,1-2H3,(H,20,21)/t15?,16-,18-/m1/s1
InChIKeyMMPHBCHRGCYFSR-WOEZKJSCSA-N
MW348.48 g/mol
LogP3.09
Rot. Bonds17

About 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid

12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid (PubChem CID 144528439) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid.

Molecular Properties

Compound Name12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid
PubChem CID144528439
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Name12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid
SMILESCOC(C)[C@H](O)C[C@H](O)OCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O6/c1-15(23-2)16(19)14-18(22)24-13-11-9-7-5-3-4-6-8-10-12-17(20)21/h15-16,18-19,22H,3-14H2,1-2H3,(H,20,21)/t15?,16-,18-/m1/s1
InChIKeyMMPHBCHRGCYFSR-WOEZKJSCSA-N
XLogP3.09
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

16-(1-methoxyethoxymethoxy)hexadecanoic acid
CID 19032988
6-(difluoromethoxy)hexanoic acid
CID 169119011
ethane-1,1-diol;hexanedioic acid
CID 160553867
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
7-methylperoxyheptanoic acid
CID 156663911
4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid
CID 144528460
6-[1,3-bis(dimethylamino)propan-2-yloxy]hexanoic acid
CID 59853376
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
methoxymethane;16-methylheptadecanoic acid
CID 175921970
bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid
CID 88821065
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808

Frequently Asked Questions

What is the IUPAC name of 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid?
The IUPAC name of 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid (CID 144528439) is 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid.
What is the SMILES notation for 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid?
The canonical SMILES for 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid is COC(C)[C@H](O)C[C@H](O)OCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid?
The InChIKey is MMPHBCHRGCYFSR-WOEZKJSCSA-N. The full InChI is InChI=1S/C18H36O6/c1-15(23-2)16(19)14-18(22)24-13-11-9-7-5-3-4-6-8-10-12-17(20)21/h15-16,18-19,22H,3-14H2,1-2H3,(H,20,21)/t15?,16-,18-/m1/s1.
What are the key properties of 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid?
12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid has a molecular weight of 348.48 g/mol, XLogP of 3.09, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid is sourced from PubChem (CID 144528439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).