octadecyl 2-methylideneicosanoate

C39H76O2 — CID 57219526

IUPACoctadecyl 2-methylideneicosanoate
SMILESC=C(CCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)39(40)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-37H2,1-2H3
InChIKeyVFRBRZOXUXRYCO-UHFFFAOYSA-N
MW577.04 g/mol
LogP14.00
Rot. Bonds35

About octadecyl 2-methylideneicosanoate

octadecyl 2-methylideneicosanoate (PubChem CID 57219526) has the molecular formula C39H76O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is octadecyl 2-methylideneicosanoate.

Molecular Properties

Compound Nameoctadecyl 2-methylideneicosanoate
PubChem CID57219526
Molecular FormulaC39H76O2
Molecular Weight577.04 g/mol
Exact Mass576.58
IUPAC Nameoctadecyl 2-methylideneicosanoate
SMILESC=C(CCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)39(40)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-37H2,1-2H3
InChIKeyVFRBRZOXUXRYCO-UHFFFAOYSA-N
XLogP14.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 514.00
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

nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
butyl 2-methylideneoctanoate
CID 23364330
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
nonyl 2-methylidenepentanoate
CID 90751965
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
ethyl 2-methylideneicosanoate
CID 22336431
2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
CID 174736475

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methylideneicosanoate?
The IUPAC name of octadecyl 2-methylideneicosanoate (CID 57219526) is octadecyl 2-methylideneicosanoate.
What is the SMILES notation for octadecyl 2-methylideneicosanoate?
The canonical SMILES for octadecyl 2-methylideneicosanoate is C=C(CCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-methylideneicosanoate?
The InChIKey is VFRBRZOXUXRYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)39(40)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h3-37H2,1-2H3.
What are the key properties of octadecyl 2-methylideneicosanoate?
octadecyl 2-methylideneicosanoate has a molecular weight of 577.04 g/mol, XLogP of 14.00, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methylideneicosanoate is sourced from PubChem (CID 57219526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).