2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide

C13H23NO4 — CID 87355995

IUPAC2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide
SMILESCCCCC(C(N)=O)[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H23NO4/c1-4-5-6-10(12(14)16)11-7-9(8-15)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H2,14,16)/t9-,10?,11+/m0/s1
InChIKeyMZYCVAIMIJTGCE-KHUXNXPUSA-N
MW257.33 g/mol
LogP1.39
Rot. Bonds6

About 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide

2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide (PubChem CID 87355995) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide.

Molecular Properties

Compound Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide
PubChem CID87355995
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide
SMILESCCCCC(C(N)=O)[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H23NO4/c1-4-5-6-10(12(14)16)11-7-9(8-15)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H2,14,16)/t9-,10?,11+/m0/s1
InChIKeyMZYCVAIMIJTGCE-KHUXNXPUSA-N
XLogP1.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide with MolForge

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Related Compounds

(2R)-2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetic acid
CID 88908738
N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide
CID 74326466
(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 59093862
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 86623179
2-methylhexanamide
CID 2828737
(4R,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane
CID 102061144
2-butylpropanediamide
CID 2317243
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
2-methylheptanamide;2-methylhexanamide
CID 160718848

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide?
The IUPAC name of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide (CID 87355995) is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide.
What is the SMILES notation for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide?
The canonical SMILES for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide is CCCCC(C(N)=O)[C@H]1C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide?
The InChIKey is MZYCVAIMIJTGCE-KHUXNXPUSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-5-6-10(12(14)16)11-7-9(8-15)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H2,14,16)/t9-,10?,11+/m0/s1.
What are the key properties of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide?
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide has a molecular weight of 257.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanamide is sourced from PubChem (CID 87355995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).