hexyl 2-methylidenebutanoate;2-methylprop-1-ene

C15H28O2 — CID 88842326

IUPAChexyl 2-methylidenebutanoate;2-methylprop-1-ene
SMILESC=C(C)C.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2.C4H8/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-4(2)3/h3-9H2,1-2H3;1H2,2-3H3
InChIKeyCPUFBIDVIGQYMS-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.66
Rot. Bonds7

About hexyl 2-methylidenebutanoate;2-methylprop-1-ene

hexyl 2-methylidenebutanoate;2-methylprop-1-ene (PubChem CID 88842326) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is hexyl 2-methylidenebutanoate;2-methylprop-1-ene.

Molecular Properties

Compound Namehexyl 2-methylidenebutanoate;2-methylprop-1-ene
PubChem CID88842326
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namehexyl 2-methylidenebutanoate;2-methylprop-1-ene
SMILESC=C(C)C.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2.C4H8/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-4(2)3/h3-9H2,1-2H3;1H2,2-3H3
InChIKeyCPUFBIDVIGQYMS-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
pentyl 2-(chloromethyl)prop-2-enoate
CID 87575368
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylidenepentanoate
CID 90751965
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 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 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of hexyl 2-methylidenebutanoate;2-methylprop-1-ene?
The IUPAC name of hexyl 2-methylidenebutanoate;2-methylprop-1-ene (CID 88842326) is hexyl 2-methylidenebutanoate;2-methylprop-1-ene.
What is the SMILES notation for hexyl 2-methylidenebutanoate;2-methylprop-1-ene?
The canonical SMILES for hexyl 2-methylidenebutanoate;2-methylprop-1-ene is C=C(C)C.C=C(CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-methylidenebutanoate;2-methylprop-1-ene?
The InChIKey is CPUFBIDVIGQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C4H8/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-4(2)3/h3-9H2,1-2H3;1H2,2-3H3.
What are the key properties of hexyl 2-methylidenebutanoate;2-methylprop-1-ene?
hexyl 2-methylidenebutanoate;2-methylprop-1-ene has a molecular weight of 240.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylidenebutanoate;2-methylprop-1-ene is sourced from PubChem (CID 88842326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).