6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one

C17H30O4 — CID 134930812

IUPAC6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-14(18)12-15-13-16(19)21-17(2,3)20-15/h13-14,18H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyYRMRBHUIAAKSAR-AWEZNQCLSA-N
MW298.42 g/mol
LogP4.07
Rot. Bonds10

About 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 134930812) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID134930812
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-14(18)12-15-13-16(19)21-17(2,3)20-15/h13-14,18H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyYRMRBHUIAAKSAR-AWEZNQCLSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 134930812) is 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one is CCCCCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is YRMRBHUIAAKSAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-14(18)12-15-13-16(19)21-17(2,3)20-15/h13-14,18H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 298.42 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 134930812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).