nonyl 2-methylidenedodecanoate;prop-2-enoic acid

C25H46O4 — CID 135390219

IUPACnonyl 2-methylidenedodecanoate;prop-2-enoic acid
SMILESC=C(CCCCCCCCCC)C(=O)OCCCCCCCCC.C=CC(=O)O
InChIInChI=1S/C22H42O2.C3H4O2/c1-4-6-8-10-12-13-15-17-19-21(3)22(23)24-20-18-16-14-11-9-7-5-2;1-2-3(4)5/h3-20H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyWRKSERVONUTDJX-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.62
Rot. Bonds19

About nonyl 2-methylidenedodecanoate;prop-2-enoic acid

nonyl 2-methylidenedodecanoate;prop-2-enoic acid (PubChem CID 135390219) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is nonyl 2-methylidenedodecanoate;prop-2-enoic acid.

Molecular Properties

Compound Namenonyl 2-methylidenedodecanoate;prop-2-enoic acid
PubChem CID135390219
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namenonyl 2-methylidenedodecanoate;prop-2-enoic acid
SMILESC=C(CCCCCCCCCC)C(=O)OCCCCCCCCC.C=CC(=O)O
InChIInChI=1S/C22H42O2.C3H4O2/c1-4-6-8-10-12-13-15-17-19-21(3)22(23)24-20-18-16-14-11-9-7-5-2;1-2-3(4)5/h3-20H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyWRKSERVONUTDJX-UHFFFAOYSA-N
XLogP7.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid
CID 87278803
butyl 2-methylideneoctanoate
CID 23364330
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
nonyl 2-methylidenepentanoate
CID 90751965
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433

Frequently Asked Questions

What is the IUPAC name of nonyl 2-methylidenedodecanoate;prop-2-enoic acid?
The IUPAC name of nonyl 2-methylidenedodecanoate;prop-2-enoic acid (CID 135390219) is nonyl 2-methylidenedodecanoate;prop-2-enoic acid.
What is the SMILES notation for nonyl 2-methylidenedodecanoate;prop-2-enoic acid?
The canonical SMILES for nonyl 2-methylidenedodecanoate;prop-2-enoic acid is C=C(CCCCCCCCCC)C(=O)OCCCCCCCCC.C=CC(=O)O.
What is the InChIKey of nonyl 2-methylidenedodecanoate;prop-2-enoic acid?
The InChIKey is WRKSERVONUTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C3H4O2/c1-4-6-8-10-12-13-15-17-19-21(3)22(23)24-20-18-16-14-11-9-7-5-2;1-2-3(4)5/h3-20H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of nonyl 2-methylidenedodecanoate;prop-2-enoic acid?
nonyl 2-methylidenedodecanoate;prop-2-enoic acid has a molecular weight of 410.64 g/mol, XLogP of 7.62, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-methylidenedodecanoate;prop-2-enoic acid is sourced from PubChem (CID 135390219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).