hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid

C22H38O6 — CID 87479034

IUPAChexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCC(C)C.C=C(CC)C(=O)OCCCCCC.C=CC(=O)O
InChIInChI=1S/C11H20O2.C8H14O2.C3H4O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-6(2)5-10-8(9)7(3)4;1-2-3(4)5/h3-9H2,1-2H3;6H,3,5H2,1-2,4H3;2H,1H2,(H,4,5)
InChIKeyQASVUGAHMCAJDD-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.09
Rot. Bonds11

About hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid

hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 87479034) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namehexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID87479034
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namehexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCC(C)C.C=C(CC)C(=O)OCCCCCC.C=CC(=O)O
InChIInChI=1S/C11H20O2.C8H14O2.C3H4O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-6(2)5-10-8(9)7(3)4;1-2-3(4)5/h3-9H2,1-2H3;6H,3,5H2,1-2,4H3;2H,1H2,(H,4,5)
InChIKeyQASVUGAHMCAJDD-UHFFFAOYSA-N
XLogP5.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
decyl prop-2-enoate;bis(ethyl prop-2-enoate);methyl 2-methylidenebutanoate;2-methylpropyl 2-methylidenebutanoate
CID 174829923
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 87479034) is hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OCC(C)C.C=C(CC)C(=O)OCCCCCC.C=CC(=O)O.
What is the InChIKey of hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is QASVUGAHMCAJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C8H14O2.C3H4O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-6(2)5-10-8(9)7(3)4;1-2-3(4)5/h3-9H2,1-2H3;6H,3,5H2,1-2,4H3;2H,1H2,(H,4,5).
What are the key properties of hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 398.54 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 87479034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).