benzene;pentyl 2-methylprop-2-enoate

C15H22O2 — CID 174465726

IUPACbenzene;pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC.c1ccccc1
InChIInChI=1S/C9H16O2.C6H6/c1-4-5-6-7-11-9(10)8(2)3;1-2-4-6-5-3-1/h2,4-7H2,1,3H3;1-6H
InChIKeyIQNIKHXSLSLYKI-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.98
Rot. Bonds5

About benzene;pentyl 2-methylprop-2-enoate

benzene;pentyl 2-methylprop-2-enoate (PubChem CID 174465726) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is benzene;pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzene;pentyl 2-methylprop-2-enoate
PubChem CID174465726
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namebenzene;pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC.c1ccccc1
InChIInChI=1S/C9H16O2.C6H6/c1-4-5-6-7-11-9(10)8(2)3;1-2-4-6-5-3-1/h2,4-7H2,1,3H3;1-6H
InChIKeyIQNIKHXSLSLYKI-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.98
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'}

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Related Compounds

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
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940

Frequently Asked Questions

What is the IUPAC name of benzene;pentyl 2-methylprop-2-enoate?
The IUPAC name of benzene;pentyl 2-methylprop-2-enoate (CID 174465726) is benzene;pentyl 2-methylprop-2-enoate.
What is the SMILES notation for benzene;pentyl 2-methylprop-2-enoate?
The canonical SMILES for benzene;pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC.c1ccccc1.
What is the InChIKey of benzene;pentyl 2-methylprop-2-enoate?
The InChIKey is IQNIKHXSLSLYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C6H6/c1-4-5-6-7-11-9(10)8(2)3;1-2-4-6-5-3-1/h2,4-7H2,1,3H3;1-6H.
What are the key properties of benzene;pentyl 2-methylprop-2-enoate?
benzene;pentyl 2-methylprop-2-enoate has a molecular weight of 234.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 174465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).