nonyl 2-methylideneundecanoate

C21H40O2 — CID 142441213

IUPACnonyl 2-methylideneundecanoate
SMILESC=C(CCCCCCCCC)C(=O)OCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-6-8-10-12-14-16-18-20(3)21(22)23-19-17-15-13-11-9-7-5-2/h3-19H2,1-2H3
InChIKeyAFJVSKNWFMRCHA-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About nonyl 2-methylideneundecanoate

nonyl 2-methylideneundecanoate (PubChem CID 142441213) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is nonyl 2-methylideneundecanoate.

Molecular Properties

Compound Namenonyl 2-methylideneundecanoate
PubChem CID142441213
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namenonyl 2-methylideneundecanoate
SMILESC=C(CCCCCCCCC)C(=O)OCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-4-6-8-10-12-14-16-18-20(3)21(22)23-19-17-15-13-11-9-7-5-2/h3-19H2,1-2H3
InChIKeyAFJVSKNWFMRCHA-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
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-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
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
ethyl 2-methylideneicosanoate
CID 22336431
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
CID 174736475

Frequently Asked Questions

What is the IUPAC name of nonyl 2-methylideneundecanoate?
The IUPAC name of nonyl 2-methylideneundecanoate (CID 142441213) is nonyl 2-methylideneundecanoate.
What is the SMILES notation for nonyl 2-methylideneundecanoate?
The canonical SMILES for nonyl 2-methylideneundecanoate is C=C(CCCCCCCCC)C(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 2-methylideneundecanoate?
The InChIKey is AFJVSKNWFMRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-6-8-10-12-14-16-18-20(3)21(22)23-19-17-15-13-11-9-7-5-2/h3-19H2,1-2H3.
What are the key properties of nonyl 2-methylideneundecanoate?
nonyl 2-methylideneundecanoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-methylideneundecanoate is sourced from PubChem (CID 142441213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).