3-formyloxypropyl 2,2-dimethylbutanoate

C10H18O4 — CID 88578941

IUPAC3-formyloxypropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCOC=O
InChIInChI=1S/C10H18O4/c1-4-10(2,3)9(12)14-7-5-6-13-8-11/h8H,4-7H2,1-3H3
InChIKeyYMLPMYTVTDPMGG-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds7

About 3-formyloxypropyl 2,2-dimethylbutanoate

3-formyloxypropyl 2,2-dimethylbutanoate (PubChem CID 88578941) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-formyloxypropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-formyloxypropyl 2,2-dimethylbutanoate
PubChem CID88578941
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-formyloxypropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCOC=O
InChIInChI=1S/C10H18O4/c1-4-10(2,3)9(12)14-7-5-6-13-8-11/h8H,4-7H2,1-3H3
InChIKeyYMLPMYTVTDPMGG-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
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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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
3-formyloxypropyl 2-oxobutanoate
CID 57154513

Frequently Asked Questions

What is the IUPAC name of 3-formyloxypropyl 2,2-dimethylbutanoate?
The IUPAC name of 3-formyloxypropyl 2,2-dimethylbutanoate (CID 88578941) is 3-formyloxypropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-formyloxypropyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-formyloxypropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCOC=O.
What is the InChIKey of 3-formyloxypropyl 2,2-dimethylbutanoate?
The InChIKey is YMLPMYTVTDPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-10(2,3)9(12)14-7-5-6-13-8-11/h8H,4-7H2,1-3H3.
What are the key properties of 3-formyloxypropyl 2,2-dimethylbutanoate?
3-formyloxypropyl 2,2-dimethylbutanoate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxypropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 88578941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).