hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate

C15H26O2 — CID 89361428

IUPAChexyl 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCCCCCCOC(=O)C(C=C(C)C)=C(C)C
InChIInChI=1S/C15H26O2/c1-6-7-8-9-10-17-15(16)14(13(4)5)11-12(2)3/h11H,6-10H2,1-5H3
InChIKeySOZUJOYATRAJQB-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.41
Rot. Bonds7

About hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate

hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 89361428) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Namehexyl 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID89361428
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Namehexyl 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCCCCCCOC(=O)C(C=C(C)C)=C(C)C
InChIInChI=1S/C15H26O2/c1-6-7-8-9-10-17-15(16)14(13(4)5)11-12(2)3/h11H,6-10H2,1-5H3
InChIKeySOZUJOYATRAJQB-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ditridecyl oxalate
CID 18377796
decyl 2,3-dimethylbut-2-enoate
CID 146279966
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
undecyl (E)-2-methylbut-2-enoate
CID 91701896
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
alumane;hexyl acetate
CID 174832794
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
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

Frequently Asked Questions

What is the IUPAC name of hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 89361428) is hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate is CCCCCCOC(=O)C(C=C(C)C)=C(C)C.
What is the InChIKey of hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is SOZUJOYATRAJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-7-8-9-10-17-15(16)14(13(4)5)11-12(2)3/h11H,6-10H2,1-5H3.
What are the key properties of hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate?
hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 238.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 89361428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).