but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate

C20H34O6 — CID 173426194

IUPACbut-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
SMILESC=CCC(=O)O.C=COC(=O)CCCCCC(C)(C)C.CC=CC(=O)O
InChIInChI=1S/C12H22O2.2C4H6O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4;2*1-2-3-4(5)6/h5H,1,6-10H2,2-4H3;2-3H,1H3,(H,5,6);2H,1,3H2,(H,5,6)
InChIKeyPADSYCIAKAKPSB-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.96
Rot. Bonds9

About but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate

but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate (PubChem CID 173426194) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate.

Molecular Properties

Compound Namebut-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
PubChem CID173426194
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Namebut-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
SMILESC=CCC(=O)O.C=COC(=O)CCCCCC(C)(C)C.CC=CC(=O)O
InChIInChI=1S/C12H22O2.2C4H6O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4;2*1-2-3-4(5)6/h5H,1,6-10H2,2-4H3;2-3H,1H3,(H,5,6);2H,1,3H2,(H,5,6)
InChIKeyPADSYCIAKAKPSB-UHFFFAOYSA-N
XLogP4.96
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140
ethenyl 25,25-dimethylhexacosanoate
CID 141448423
ethenyl 22,22-dimethyltricosanoate
CID 141448419
ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731
chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
CID 175326243
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
CID 174397854
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
acetic acid;ethenyl octadecanoate
CID 87067593
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
11-ethenoxy-11-oxoundecanoic acid
CID 139682785

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate?
The IUPAC name of but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate (CID 173426194) is but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate.
What is the SMILES notation for but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate?
The canonical SMILES for but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate is C=CCC(=O)O.C=COC(=O)CCCCCC(C)(C)C.CC=CC(=O)O.
What is the InChIKey of but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate?
The InChIKey is PADSYCIAKAKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.2C4H6O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4;2*1-2-3-4(5)6/h5H,1,6-10H2,2-4H3;2-3H,1H3,(H,5,6);2H,1,3H2,(H,5,6).
What are the key properties of but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate?
but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate has a molecular weight of 370.49 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate is sourced from PubChem (CID 173426194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).