butyl acetate;2-methylhenicos-2-enoic acid

C28H54O4 — CID 174757296

IUPACbutyl acetate;2-methylhenicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC=C(C)C(=O)O.CCCCOC(C)=O
InChIInChI=1S/C22H42O2.C6H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-3-4-5-8-6(2)7/h20H,3-19H2,1-2H3,(H,23,24);3-5H2,1-2H3
InChIKeyYIKHUFUQWOPCOU-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.02
Rot. Bonds21

About butyl acetate;2-methylhenicos-2-enoic acid

butyl acetate;2-methylhenicos-2-enoic acid (PubChem CID 174757296) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is butyl acetate;2-methylhenicos-2-enoic acid.

Molecular Properties

Compound Namebutyl acetate;2-methylhenicos-2-enoic acid
PubChem CID174757296
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namebutyl acetate;2-methylhenicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC=C(C)C(=O)O.CCCCOC(C)=O
InChIInChI=1S/C22H42O2.C6H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-3-4-5-8-6(2)7/h20H,3-19H2,1-2H3,(H,23,24);3-5H2,1-2H3
InChIKeyYIKHUFUQWOPCOU-UHFFFAOYSA-N
XLogP9.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
heptyl 2-methylundec-2-enoate
CID 174231744

Frequently Asked Questions

What is the IUPAC name of butyl acetate;2-methylhenicos-2-enoic acid?
The IUPAC name of butyl acetate;2-methylhenicos-2-enoic acid (CID 174757296) is butyl acetate;2-methylhenicos-2-enoic acid.
What is the SMILES notation for butyl acetate;2-methylhenicos-2-enoic acid?
The canonical SMILES for butyl acetate;2-methylhenicos-2-enoic acid is CCCCCCCCCCCCCCCCCCC=C(C)C(=O)O.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;2-methylhenicos-2-enoic acid?
The InChIKey is YIKHUFUQWOPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C6H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(23)24;1-3-4-5-8-6(2)7/h20H,3-19H2,1-2H3,(H,23,24);3-5H2,1-2H3.
What are the key properties of butyl acetate;2-methylhenicos-2-enoic acid?
butyl acetate;2-methylhenicos-2-enoic acid has a molecular weight of 454.74 g/mol, XLogP of 9.02, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;2-methylhenicos-2-enoic acid is sourced from PubChem (CID 174757296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).