tert-butyl prop-2-enoate;2-ethyloctanoic acid

C17H32O4 — CID 174940595

IUPACtert-butyl prop-2-enoate;2-ethyloctanoic acid
SMILESC=CC(=O)OC(C)(C)C.CCCCCCC(CC)C(=O)O
InChIInChI=1S/C10H20O2.C7H12O2/c1-3-5-6-7-8-9(4-2)10(11)12;1-5-6(8)9-7(2,3)4/h9H,3-8H2,1-2H3,(H,11,12);5H,1H2,2-4H3
InChIKeyAKHGAENFXYFWNZ-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl prop-2-enoate;2-ethyloctanoic acid

tert-butyl prop-2-enoate;2-ethyloctanoic acid (PubChem CID 174940595) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;2-ethyloctanoic acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;2-ethyloctanoic acid
PubChem CID174940595
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nametert-butyl prop-2-enoate;2-ethyloctanoic acid
SMILESC=CC(=O)OC(C)(C)C.CCCCCCC(CC)C(=O)O
InChIInChI=1S/C10H20O2.C7H12O2/c1-3-5-6-7-8-9(4-2)10(11)12;1-5-6(8)9-7(2,3)4/h9H,3-8H2,1-2H3,(H,11,12);5H,1H2,2-4H3
InChIKeyAKHGAENFXYFWNZ-UHFFFAOYSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-pentyl-6-prop-2-enoyloxyheptanoic acid
CID 174810891
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
2-ethylhexanoic acid;hexadecane
CID 174408772
ethoxyethane;2-ethyloctanoic acid
CID 87339497
2-prop-2-enyloctadecanoic acid
CID 54468209
(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate
CID 134223588
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
CID 175106735
tert-butyl 2-ethylnonanoate;ethane
CID 175268802

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;2-ethyloctanoic acid?
The IUPAC name of tert-butyl prop-2-enoate;2-ethyloctanoic acid (CID 174940595) is tert-butyl prop-2-enoate;2-ethyloctanoic acid.
What is the SMILES notation for tert-butyl prop-2-enoate;2-ethyloctanoic acid?
The canonical SMILES for tert-butyl prop-2-enoate;2-ethyloctanoic acid is C=CC(=O)OC(C)(C)C.CCCCCCC(CC)C(=O)O.
What is the InChIKey of tert-butyl prop-2-enoate;2-ethyloctanoic acid?
The InChIKey is AKHGAENFXYFWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C7H12O2/c1-3-5-6-7-8-9(4-2)10(11)12;1-5-6(8)9-7(2,3)4/h9H,3-8H2,1-2H3,(H,11,12);5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;2-ethyloctanoic acid?
tert-butyl prop-2-enoate;2-ethyloctanoic acid has a molecular weight of 300.44 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;2-ethyloctanoic acid is sourced from PubChem (CID 174940595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).