(2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol

C20H40O3 — CID 6708785

IUPAC(2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol
SMILESCCCCCCCCCCCCCC1CC(CO)OC(C)(C)O1
InChIInChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(17-21)23-20(2,3)22-18/h18-19,21H,4-17H2,1-3H3
InChIKeyNIBWVCCAGUQZTQ-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.59
Rot. Bonds13

About (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol

(2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol (PubChem CID 6708785) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol.

Molecular Properties

Compound Name(2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol
PubChem CID6708785
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name(2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol
SMILESCCCCCCCCCCCCCC1CC(CO)OC(C)(C)O1
InChIInChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(17-21)23-20(2,3)22-18/h18-19,21H,4-17H2,1-3H3
InChIKeyNIBWVCCAGUQZTQ-UHFFFAOYSA-N
XLogP5.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.59
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

Decyl Glucoside
CID 62142
1,3-Dioxan-5-ol, 2-hexyl-
CID 74361
Myristyl Glucoside
CID 10126394
Lauryl Glucoside
CID 10893439
Undecyl Glucoside
CID 113495
Arachidyl Glucoside
CID 9933984
Coco glucoside
CID 369373
Dodecyl beta-D-glucopyranoside
CID 93321
Decyl glucoside, alpha-
CID 11088502
Stearyl glucoside
CID 119626
Decyl D-glucopyranoside
CID 3033856
dodecyl alpha-D-glucopyranoside
CID 121607

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol?
The IUPAC name of (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol (CID 6708785) is (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol.
What is the SMILES notation for (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol?
The canonical SMILES for (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol is CCCCCCCCCCCCCC1CC(CO)OC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol?
The InChIKey is NIBWVCCAGUQZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(17-21)23-20(2,3)22-18/h18-19,21H,4-17H2,1-3H3.
What are the key properties of (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol?
(2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol has a molecular weight of 328.54 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl)methanol is sourced from PubChem (CID 6708785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).