ethene;ethenyl 7,7-dimethyloctanoate

C14H26O2 — CID 160753731

IUPACethene;ethenyl 7,7-dimethyloctanoate
SMILESC=C.C=COC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C12H22O2.C2H4/c1-5-14-11(13)9-7-6-8-10-12(2,3)4;1-2/h5H,1,6-10H2,2-4H3;1-2H2
InChIKeyRXDRGWWLGUVNDH-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.47
Rot. Bonds6

About ethene;ethenyl 7,7-dimethyloctanoate

ethene;ethenyl 7,7-dimethyloctanoate (PubChem CID 160753731) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is ethene;ethenyl 7,7-dimethyloctanoate.

Molecular Properties

Compound Nameethene;ethenyl 7,7-dimethyloctanoate
PubChem CID160753731
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameethene;ethenyl 7,7-dimethyloctanoate
SMILESC=C.C=COC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C12H22O2.C2H4/c1-5-14-11(13)9-7-6-8-10-12(2,3)4;1-2/h5H,1,6-10H2,2-4H3;1-2H2
InChIKeyRXDRGWWLGUVNDH-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

ethenyl 25,25-dimethylhexacosanoate
CID 141448423
ethenyl 22,22-dimethyltricosanoate
CID 141448419
acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140
chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
CID 175326243
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
CID 174397854
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
bis(ethenyl) hexanedioate
CID 19997
but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
CID 173426194
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588

Frequently Asked Questions

What is the IUPAC name of ethene;ethenyl 7,7-dimethyloctanoate?
The IUPAC name of ethene;ethenyl 7,7-dimethyloctanoate (CID 160753731) is ethene;ethenyl 7,7-dimethyloctanoate.
What is the SMILES notation for ethene;ethenyl 7,7-dimethyloctanoate?
The canonical SMILES for ethene;ethenyl 7,7-dimethyloctanoate is C=C.C=COC(=O)CCCCCC(C)(C)C.
What is the InChIKey of ethene;ethenyl 7,7-dimethyloctanoate?
The InChIKey is RXDRGWWLGUVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C2H4/c1-5-14-11(13)9-7-6-8-10-12(2,3)4;1-2/h5H,1,6-10H2,2-4H3;1-2H2.
What are the key properties of ethene;ethenyl 7,7-dimethyloctanoate?
ethene;ethenyl 7,7-dimethyloctanoate has a molecular weight of 226.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethenyl 7,7-dimethyloctanoate is sourced from PubChem (CID 160753731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).