butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate

C14H24O4 — CID 89224188

IUPACbutyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate
SMILESCCCCOC(=O)CC1C[C@@H](C=O)OC(C)(C)C1
InChIInChI=1S/C14H24O4/c1-4-5-6-17-13(16)8-11-7-12(10-15)18-14(2,3)9-11/h10-12H,4-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyNJAPTBVBNILYPO-KIYNQFGBSA-N
MW256.34 g/mol
LogP2.49
Rot. Bonds6

About butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate

butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate (PubChem CID 89224188) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate
PubChem CID89224188
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namebutyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate
SMILESCCCCOC(=O)CC1C[C@@H](C=O)OC(C)(C)C1
InChIInChI=1S/C14H24O4/c1-4-5-6-17-13(16)8-11-7-12(10-15)18-14(2,3)9-11/h10-12H,4-9H2,1-3H3/t11?,12-/m0/s1
InChIKeyNJAPTBVBNILYPO-KIYNQFGBSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate?
The IUPAC name of butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate (CID 89224188) is butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate.
What is the SMILES notation for butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate?
The canonical SMILES for butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate is CCCCOC(=O)CC1C[C@@H](C=O)OC(C)(C)C1.
What is the InChIKey of butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate?
The InChIKey is NJAPTBVBNILYPO-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-6-17-13(16)8-11-7-12(10-15)18-14(2,3)9-11/h10-12H,4-9H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate?
butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate has a molecular weight of 256.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate is sourced from PubChem (CID 89224188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).