butyl 2-methylundec-2-enoate;methyl prop-2-enoate

C20H36O4 — CID 174897680

IUPACbutyl 2-methylundec-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCCCCCC=C(C)C(=O)OCCCC
InChIInChI=1S/C16H30O2.C4H6O2/c1-4-6-8-9-10-11-12-13-15(3)16(17)18-14-7-5-2;1-3-4(5)6-2/h13H,4-12,14H2,1-3H3;3H,1H2,2H3
InChIKeyRMLHOCYBFWCSQC-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.37
Rot. Bonds12

About butyl 2-methylundec-2-enoate;methyl prop-2-enoate

butyl 2-methylundec-2-enoate;methyl prop-2-enoate (PubChem CID 174897680) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is butyl 2-methylundec-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylundec-2-enoate;methyl prop-2-enoate
PubChem CID174897680
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebutyl 2-methylundec-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCCCCCC=C(C)C(=O)OCCCC
InChIInChI=1S/C16H30O2.C4H6O2/c1-4-6-8-9-10-11-12-13-15(3)16(17)18-14-7-5-2;1-3-4(5)6-2/h13H,4-12,14H2,1-3H3;3H,1H2,2H3
InChIKeyRMLHOCYBFWCSQC-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
propyl 2-methyltridec-2-enoate
CID 174821186
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
2-methylhept-2-enoic acid;methyl prop-2-enoate
CID 174224350
methyl 2-methyloct-2-enoate
CID 71403822
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 158814067
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylundec-2-enoate;methyl prop-2-enoate?
The IUPAC name of butyl 2-methylundec-2-enoate;methyl prop-2-enoate (CID 174897680) is butyl 2-methylundec-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for butyl 2-methylundec-2-enoate;methyl prop-2-enoate?
The canonical SMILES for butyl 2-methylundec-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.CCCCCCCCC=C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylundec-2-enoate;methyl prop-2-enoate?
The InChIKey is RMLHOCYBFWCSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C4H6O2/c1-4-6-8-9-10-11-12-13-15(3)16(17)18-14-7-5-2;1-3-4(5)6-2/h13H,4-12,14H2,1-3H3;3H,1H2,2H3.
What are the key properties of butyl 2-methylundec-2-enoate;methyl prop-2-enoate?
butyl 2-methylundec-2-enoate;methyl prop-2-enoate has a molecular weight of 340.50 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylundec-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 174897680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).