3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol

C14H28O3 — CID 134858700

IUPAC3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
SMILESCCCCC[C@H]1C[C@@H](CCCO)OC(C)(C)O1
InChIInChI=1S/C14H28O3/c1-4-5-6-8-12-11-13(9-7-10-15)17-14(2,3)16-12/h12-13,15H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyIOVMZTUBBKUZTM-QWHCGFSZSA-N
MW244.37 g/mol
LogP3.25
Rot. Bonds7

About 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol

3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol (PubChem CID 134858700) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
PubChem CID134858700
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
SMILESCCCCC[C@H]1C[C@@H](CCCO)OC(C)(C)O1
InChIInChI=1S/C14H28O3/c1-4-5-6-8-12-11-13(9-7-10-15)17-14(2,3)16-12/h12-13,15H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyIOVMZTUBBKUZTM-QWHCGFSZSA-N
XLogP3.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol?
The IUPAC name of 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol (CID 134858700) is 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol.
What is the SMILES notation for 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol?
The canonical SMILES for 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol is CCCCC[C@H]1C[C@@H](CCCO)OC(C)(C)O1.
What is the InChIKey of 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol?
The InChIKey is IOVMZTUBBKUZTM-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H28O3/c1-4-5-6-8-12-11-13(9-7-10-15)17-14(2,3)16-12/h12-13,15H,4-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol?
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol has a molecular weight of 244.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol is sourced from PubChem (CID 134858700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).