heptyl 2-methylhexadec-2-enoate

C24H46O2 — CID 174820936

IUPACheptyl 2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCC
InChIInChI=1S/C24H46O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-23(3)24(25)26-22-20-18-9-7-5-2/h21H,4-20,22H2,1-3H3
InChIKeyICPDCRKSIGCFOC-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.15
Rot. Bonds19

About heptyl 2-methylhexadec-2-enoate

heptyl 2-methylhexadec-2-enoate (PubChem CID 174820936) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is heptyl 2-methylhexadec-2-enoate.

Molecular Properties

Compound Nameheptyl 2-methylhexadec-2-enoate
PubChem CID174820936
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Nameheptyl 2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCC
InChIInChI=1S/C24H46O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-23(3)24(25)26-22-20-18-9-7-5-2/h21H,4-20,22H2,1-3H3
InChIKeyICPDCRKSIGCFOC-UHFFFAOYSA-N
XLogP8.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.15
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

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
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
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260

Frequently Asked Questions

What is the IUPAC name of heptyl 2-methylhexadec-2-enoate?
The IUPAC name of heptyl 2-methylhexadec-2-enoate (CID 174820936) is heptyl 2-methylhexadec-2-enoate.
What is the SMILES notation for heptyl 2-methylhexadec-2-enoate?
The canonical SMILES for heptyl 2-methylhexadec-2-enoate is CCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-methylhexadec-2-enoate?
The InChIKey is ICPDCRKSIGCFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-23(3)24(25)26-22-20-18-9-7-5-2/h21H,4-20,22H2,1-3H3.
What are the key properties of heptyl 2-methylhexadec-2-enoate?
heptyl 2-methylhexadec-2-enoate has a molecular weight of 366.63 g/mol, XLogP of 8.15, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-methylhexadec-2-enoate is sourced from PubChem (CID 174820936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).