butyl 2-methylidene-6-prop-2-enoyloxyhexanoate

C14H22O4 — CID 57068152

IUPACbutyl 2-methylidene-6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCC(=C)C(=O)OCCCC
InChIInChI=1S/C14H22O4/c1-4-6-10-18-14(16)12(3)9-7-8-11-17-13(15)5-2/h5H,2-4,6-11H2,1H3
InChIKeyNBPHVILHRHWBOZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds10

About butyl 2-methylidene-6-prop-2-enoyloxyhexanoate

butyl 2-methylidene-6-prop-2-enoyloxyhexanoate (PubChem CID 57068152) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is butyl 2-methylidene-6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Namebutyl 2-methylidene-6-prop-2-enoyloxyhexanoate
PubChem CID57068152
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namebutyl 2-methylidene-6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCC(=C)C(=O)OCCCC
InChIInChI=1S/C14H22O4/c1-4-6-10-18-14(16)12(3)9-7-8-11-17-13(15)5-2/h5H,2-4,6-11H2,1H3
InChIKeyNBPHVILHRHWBOZ-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
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

3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylidene-6-prop-2-enoyloxyhexanoate?
The IUPAC name of butyl 2-methylidene-6-prop-2-enoyloxyhexanoate (CID 57068152) is butyl 2-methylidene-6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for butyl 2-methylidene-6-prop-2-enoyloxyhexanoate?
The canonical SMILES for butyl 2-methylidene-6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCC(=C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylidene-6-prop-2-enoyloxyhexanoate?
The InChIKey is NBPHVILHRHWBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-6-10-18-14(16)12(3)9-7-8-11-17-13(15)5-2/h5H,2-4,6-11H2,1H3.
What are the key properties of butyl 2-methylidene-6-prop-2-enoyloxyhexanoate?
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidene-6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 57068152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).