butanoyloxy formate;2-methylpropylbenzene

C15H22O4 — CID 174942976

IUPACbutanoyloxy formate;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CCCC(=O)OOC=O
InChIInChI=1S/C10H14.C5H8O4/c1-9(2)8-10-6-4-3-5-7-10;1-2-3-5(7)9-8-4-6/h3-7,9H,8H2,1-2H3;4H,2-3H2,1H3
InChIKeySHYVXLPIXNJGLD-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.30
Rot. Bonds6

About butanoyloxy formate;2-methylpropylbenzene

butanoyloxy formate;2-methylpropylbenzene (PubChem CID 174942976) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is butanoyloxy formate;2-methylpropylbenzene.

Molecular Properties

Compound Namebutanoyloxy formate;2-methylpropylbenzene
PubChem CID174942976
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namebutanoyloxy formate;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CCCC(=O)OOC=O
InChIInChI=1S/C10H14.C5H8O4/c1-9(2)8-10-6-4-3-5-7-10;1-2-3-5(7)9-8-4-6/h3-7,9H,8H2,1-2H3;4H,2-3H2,1H3
InChIKeySHYVXLPIXNJGLD-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

formic acid;2-methylpropylbenzene
CID 162001374
(2-phenylacetyl) butanoate
CID 54432060
ethane;2-methylpropylbenzene
CID 162200929
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
methane;2-methylpropylbenzene;pentane
CID 162015938
ethane;2-methylbutane;bis(5-methylhexan-2-one);2-methylpropylbenzene
CID 159839269
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
1-benzylsulfanylethyl butanoate
CID 102387800
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
benzyl(triphenyl)phosphanium;fluoro butanoate
CID 87986174
1-phenylpropyl butaneperoxoate
CID 174751754
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387

Frequently Asked Questions

What is the IUPAC name of butanoyloxy formate;2-methylpropylbenzene?
The IUPAC name of butanoyloxy formate;2-methylpropylbenzene (CID 174942976) is butanoyloxy formate;2-methylpropylbenzene.
What is the SMILES notation for butanoyloxy formate;2-methylpropylbenzene?
The canonical SMILES for butanoyloxy formate;2-methylpropylbenzene is CC(C)Cc1ccccc1.CCCC(=O)OOC=O.
What is the InChIKey of butanoyloxy formate;2-methylpropylbenzene?
The InChIKey is SHYVXLPIXNJGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C5H8O4/c1-9(2)8-10-6-4-3-5-7-10;1-2-3-5(7)9-8-4-6/h3-7,9H,8H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of butanoyloxy formate;2-methylpropylbenzene?
butanoyloxy formate;2-methylpropylbenzene has a molecular weight of 266.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyloxy formate;2-methylpropylbenzene is sourced from PubChem (CID 174942976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).