3-methylbutyl 4-formyloxy-3-methylpentanoate

C12H22O4 — CID 57250231

IUPAC3-methylbutyl 4-formyloxy-3-methylpentanoate
SMILESCC(C)CCOC(=O)CC(C)C(C)OC=O
InChIInChI=1S/C12H22O4/c1-9(2)5-6-15-12(14)7-10(3)11(4)16-8-13/h8-11H,5-7H2,1-4H3
InChIKeyMPHFUGPOLIUVOC-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds8

About 3-methylbutyl 4-formyloxy-3-methylpentanoate

3-methylbutyl 4-formyloxy-3-methylpentanoate (PubChem CID 57250231) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-methylbutyl 4-formyloxy-3-methylpentanoate.

Molecular Properties

Compound Name3-methylbutyl 4-formyloxy-3-methylpentanoate
PubChem CID57250231
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-methylbutyl 4-formyloxy-3-methylpentanoate
SMILESCC(C)CCOC(=O)CC(C)C(C)OC=O
InChIInChI=1S/C12H22O4/c1-9(2)5-6-15-12(14)7-10(3)11(4)16-8-13/h8-11H,5-7H2,1-4H3
InChIKeyMPHFUGPOLIUVOC-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
bis(3-methylbutyl) tetradecanedioate
CID 87116358
3-methylbutyl 2-(2-methylpropylamino)acetate
CID 63065072
3-methylbutyl 2-propan-2-yloxyacetate
CID 59502419
3-methylbutyl 3-(ethylamino)butanoate
CID 62828197
1-(3-methylbutoxy)ethyl formate
CID 173200690
CID 172702360
CID 172702360
3-methylbutyl (Z)-but-2-enoate
CID 93481892
ethyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate
CID 91695893
3-methylbutyl N-ethenylcarbamate
CID 146374933
3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate
CID 90416146
3-methylbutyl 2-[ethyl(prop-2-enoyl)amino]acetate
CID 134486244

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-formyloxy-3-methylpentanoate?
The IUPAC name of 3-methylbutyl 4-formyloxy-3-methylpentanoate (CID 57250231) is 3-methylbutyl 4-formyloxy-3-methylpentanoate.
What is the SMILES notation for 3-methylbutyl 4-formyloxy-3-methylpentanoate?
The canonical SMILES for 3-methylbutyl 4-formyloxy-3-methylpentanoate is CC(C)CCOC(=O)CC(C)C(C)OC=O.
What is the InChIKey of 3-methylbutyl 4-formyloxy-3-methylpentanoate?
The InChIKey is MPHFUGPOLIUVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)5-6-15-12(14)7-10(3)11(4)16-8-13/h8-11H,5-7H2,1-4H3.
What are the key properties of 3-methylbutyl 4-formyloxy-3-methylpentanoate?
3-methylbutyl 4-formyloxy-3-methylpentanoate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-formyloxy-3-methylpentanoate is sourced from PubChem (CID 57250231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).