octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate

C38H72O4 — CID 157275770

IUPACoctadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h4H,2-3,5-20H2,1H3;2,4-15H2,1,3H3
InChIKeyAZBRAXZBVVUFQP-UHFFFAOYSA-N
MW592.99 g/mol
LogP12.39
Rot. Bonds31

About octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate

octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate (PubChem CID 157275770) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoctadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
PubChem CID157275770
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Nameoctadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h4H,2-3,5-20H2,1H3;2,4-15H2,1,3H3
InChIKeyAZBRAXZBVVUFQP-UHFFFAOYSA-N
XLogP12.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.39
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

decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;nonyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 160761810
pentatriacontyl prop-2-enoate
CID 141309454
decyl prop-2-enoate
CID 162172023
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322

Frequently Asked Questions

What is the IUPAC name of octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate?
The IUPAC name of octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate (CID 157275770) is octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate.
What is the SMILES notation for octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate?
The canonical SMILES for octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCC.C=CC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate?
The InChIKey is AZBRAXZBVVUFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h4H,2-3,5-20H2,1H3;2,4-15H2,1,3H3.
What are the key properties of octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate?
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate has a molecular weight of 592.99 g/mol, XLogP of 12.39, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate is sourced from PubChem (CID 157275770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).