dodecyl 2-methylhenicos-2-enoate

C34H66O2 — CID 57172953

IUPACdodecyl 2-methylhenicos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33(3)34(35)36-32-30-28-26-24-15-13-11-9-7-5-2/h31H,4-30,32H2,1-3H3
InChIKeyMVEQAHSKMIYGSP-UHFFFAOYSA-N
MW506.90 g/mol
LogP12.05
Rot. Bonds29

About dodecyl 2-methylhenicos-2-enoate

dodecyl 2-methylhenicos-2-enoate (PubChem CID 57172953) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is dodecyl 2-methylhenicos-2-enoate.

Molecular Properties

Compound Namedodecyl 2-methylhenicos-2-enoate
PubChem CID57172953
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Namedodecyl 2-methylhenicos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33(3)34(35)36-32-30-28-26-24-15-13-11-9-7-5-2/h31H,4-30,32H2,1-3H3
InChIKeyMVEQAHSKMIYGSP-UHFFFAOYSA-N
XLogP12.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 512.05
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

heptyl 2-methylhexadec-2-enoate
CID 174820936
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
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
propyl (E)-2-methylhept-2-enoate
CID 13122849
butyl 2-methylundec-2-enoate;methyl prop-2-enoate
CID 174897680
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
undecyl (E)-2-methylbut-2-enoate
CID 91701896
2-phosphonooxyethyl 2-methylpentadec-2-enoate
CID 57154863

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylhenicos-2-enoate?
The IUPAC name of dodecyl 2-methylhenicos-2-enoate (CID 57172953) is dodecyl 2-methylhenicos-2-enoate.
What is the SMILES notation for dodecyl 2-methylhenicos-2-enoate?
The canonical SMILES for dodecyl 2-methylhenicos-2-enoate is CCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-methylhenicos-2-enoate?
The InChIKey is MVEQAHSKMIYGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33(3)34(35)36-32-30-28-26-24-15-13-11-9-7-5-2/h31H,4-30,32H2,1-3H3.
What are the key properties of dodecyl 2-methylhenicos-2-enoate?
dodecyl 2-methylhenicos-2-enoate has a molecular weight of 506.90 g/mol, XLogP of 12.05, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylhenicos-2-enoate is sourced from PubChem (CID 57172953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).