chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate

C30H55ClO4 — CID 175326243

IUPACchloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
SMILESC=C.C=CCl.C=COC(=O)CCCCCC(C)(C)C.C=COC(=O)CCCCCCCCCCC
InChIInChI=1S/C14H26O2.C12H22O2.C2H3Cl.C2H4/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-5-14-11(13)9-7-6-8-10-12(2,3)4;1-2-3;1-2/h4H,2-3,5-13H2,1H3;5H,1,6-10H2,2-4H3;2H,1H2;1-2H2
InChIKeyKHPDNURSBBRWFW-UHFFFAOYSA-N
MW515.22 g/mol
LogP10.43
Rot. Bonds17

About chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate

chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate (PubChem CID 175326243) has the molecular formula C30H55ClO4 and a molecular weight of 515.22 g/mol. Its IUPAC name is chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate.

Molecular Properties

Compound Namechloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
PubChem CID175326243
Molecular FormulaC30H55ClO4
Molecular Weight515.22 g/mol
Exact Mass514.38
IUPAC Namechloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
SMILESC=C.C=CCl.C=COC(=O)CCCCCC(C)(C)C.C=COC(=O)CCCCCCCCCCC
InChIInChI=1S/C14H26O2.C12H22O2.C2H3Cl.C2H4/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-5-14-11(13)9-7-6-8-10-12(2,3)4;1-2-3;1-2/h4H,2-3,5-13H2,1H3;5H,1,6-10H2,2-4H3;2H,1H2;1-2H2
InChIKeyKHPDNURSBBRWFW-UHFFFAOYSA-N
XLogP10.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.22
LogP ≤ 510.43
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731
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
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl tetracontanoate
CID 139682936
ethenyl henpentacontanoate
CID 139683011
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
CID 174397854
acetic acid;ethenyl octadecanoate
CID 87067593

Frequently Asked Questions

What is the IUPAC name of chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate?
The IUPAC name of chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate (CID 175326243) is chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate.
What is the SMILES notation for chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate?
The canonical SMILES for chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate is C=C.C=CCl.C=COC(=O)CCCCCC(C)(C)C.C=COC(=O)CCCCCCCCCCC.
What is the InChIKey of chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate?
The InChIKey is KHPDNURSBBRWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C12H22O2.C2H3Cl.C2H4/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-5-14-11(13)9-7-6-8-10-12(2,3)4;1-2-3;1-2/h4H,2-3,5-13H2,1H3;5H,1,6-10H2,2-4H3;2H,1H2;1-2H2.
What are the key properties of chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate?
chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate has a molecular weight of 515.22 g/mol, XLogP of 10.43, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate is sourced from PubChem (CID 175326243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).