2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate

C38H70O3 — CID 173367068

IUPAC2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
SMILESCCCCCCCCCCCCC=C(C)C(=O)OC(=O)C(C)=CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H70O3/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36(4)38(40)41-37(39)35(3)33-31-29-27-25-23-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3
InChIKeyYHTMWIWIXWRNIA-UHFFFAOYSA-N
MW574.98 g/mol
LogP12.91
Rot. Bonds30

About 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate

2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate (PubChem CID 173367068) has the molecular formula C38H70O3 and a molecular weight of 574.98 g/mol. Its IUPAC name is 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate.

Molecular Properties

Compound Name2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
PubChem CID173367068
Molecular FormulaC38H70O3
Molecular Weight574.98 g/mol
Exact Mass574.53
IUPAC Name2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
SMILESCCCCCCCCCCCCC=C(C)C(=O)OC(=O)C(C)=CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H70O3/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36(4)38(40)41-37(39)35(3)33-31-29-27-25-23-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3
InChIKeyYHTMWIWIXWRNIA-UHFFFAOYSA-N
XLogP12.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylbut-2-enoyl 2-methylhept-2-enoate
CID 173170263
hydroxycarbamoyl 2-methyldodec-2-enoate
CID 173146051
methyl 2-methyloct-2-enoate
CID 71403822
propyl 2-methyltridec-2-enoate
CID 174821186
dodecyl 2-methylhenicos-2-enoate
CID 57172953
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
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
dimethylamino 2-methyltricos-2-enoate
CID 174950985
2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
CID 173081152

Frequently Asked Questions

What is the IUPAC name of 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate?
The IUPAC name of 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate (CID 173367068) is 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate.
What is the SMILES notation for 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate?
The canonical SMILES for 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate is CCCCCCCCCCCCC=C(C)C(=O)OC(=O)C(C)=CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate?
The InChIKey is YHTMWIWIXWRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O3/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36(4)38(40)41-37(39)35(3)33-31-29-27-25-23-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3.
What are the key properties of 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate?
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate has a molecular weight of 574.98 g/mol, XLogP of 12.91, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate is sourced from PubChem (CID 173367068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).