3-prop-2-enoyloxypropyl 2-methylidenehexanoate

C13H20O4 — CID 56974872

IUPAC3-prop-2-enoyloxypropyl 2-methylidenehexanoate
SMILESC=CC(=O)OCCCOC(=O)C(=C)CCCC
InChIInChI=1S/C13H20O4/c1-4-6-8-11(3)13(15)17-10-7-9-16-12(14)5-2/h5H,2-4,6-10H2,1H3
InChIKeyFEPLJPVQDXNSHY-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds9

About 3-prop-2-enoyloxypropyl 2-methylidenehexanoate

3-prop-2-enoyloxypropyl 2-methylidenehexanoate (PubChem CID 56974872) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropyl 2-methylidenehexanoate.

Molecular Properties

Compound Name3-prop-2-enoyloxypropyl 2-methylidenehexanoate
PubChem CID56974872
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-prop-2-enoyloxypropyl 2-methylidenehexanoate
SMILESC=CC(=O)OCCCOC(=O)C(=C)CCCC
InChIInChI=1S/C13H20O4/c1-4-6-8-11(3)13(15)17-10-7-9-16-12(14)5-2/h5H,2-4,6-10H2,1H3
InChIKeyFEPLJPVQDXNSHY-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
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

2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
3-prop-2-enoyloxypropyl 4-amino-2-methylidenebutanoate
CID 88830321
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330
nonyl 2-methylideneundecanoate
CID 142441213

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxypropyl 2-methylidenehexanoate?
The IUPAC name of 3-prop-2-enoyloxypropyl 2-methylidenehexanoate (CID 56974872) is 3-prop-2-enoyloxypropyl 2-methylidenehexanoate.
What is the SMILES notation for 3-prop-2-enoyloxypropyl 2-methylidenehexanoate?
The canonical SMILES for 3-prop-2-enoyloxypropyl 2-methylidenehexanoate is C=CC(=O)OCCCOC(=O)C(=C)CCCC.
What is the InChIKey of 3-prop-2-enoyloxypropyl 2-methylidenehexanoate?
The InChIKey is FEPLJPVQDXNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-6-8-11(3)13(15)17-10-7-9-16-12(14)5-2/h5H,2-4,6-10H2,1H3.
What are the key properties of 3-prop-2-enoyloxypropyl 2-methylidenehexanoate?
3-prop-2-enoyloxypropyl 2-methylidenehexanoate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropyl 2-methylidenehexanoate is sourced from PubChem (CID 56974872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).