2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid

C13H25NO3 — CID 141212747

IUPAC2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid
SMILESCCCCCCC1NC(C(=O)O)C(C)C(C)O1
InChIInChI=1S/C13H25NO3/c1-4-5-6-7-8-11-14-12(13(15)16)9(2)10(3)17-11/h9-12,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyIOONEKQTLGFLEU-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds6

About 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid

2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid (PubChem CID 141212747) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid
PubChem CID141212747
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid
SMILESCCCCCCC1NC(C(=O)O)C(C)C(C)O1
InChIInChI=1S/C13H25NO3/c1-4-5-6-7-8-11-14-12(13(15)16)9(2)10(3)17-11/h9-12,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyIOONEKQTLGFLEU-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-2-heptyl-3-methyloxirane
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(2S,3R)-2-methyl-3-nonyloxirane
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2-pentyloxolane-3-carboxylic acid
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CID 153323059
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
(3R)-3-tetradecyloxaziridine
CID 146036017
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CID 174745069

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid?
The IUPAC name of 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid (CID 141212747) is 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid.
What is the SMILES notation for 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid?
The canonical SMILES for 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid is CCCCCCC1NC(C(=O)O)C(C)C(C)O1.
What is the InChIKey of 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid?
The InChIKey is IOONEKQTLGFLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-5-6-7-8-11-14-12(13(15)16)9(2)10(3)17-11/h9-12,14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid?
2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5,6-dimethyl-1,3-oxazinane-4-carboxylic acid is sourced from PubChem (CID 141212747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).