7,7-dimethyloctanoic acid;ethene;ethenyl propanoate

C17H32O4 — CID 174397854

IUPAC7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
SMILESC=C.C=COC(=O)CC.CC(C)(C)CCCCCC(=O)O
InChIInChI=1S/C10H20O2.C5H8O2.C2H4/c1-10(2,3)8-6-4-5-7-9(11)12;1-3-5(6)7-4-2;1-2/h4-8H2,1-3H3,(H,11,12);4H,2-3H2,1H3;1-2H2
InChIKeyBBPLULLITHVJKE-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.95
Rot. Bonds7

About 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate

7,7-dimethyloctanoic acid;ethene;ethenyl propanoate (PubChem CID 174397854) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate.

Molecular Properties

Compound Name7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
PubChem CID174397854
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name7,7-dimethyloctanoic acid;ethene;ethenyl propanoate
SMILESC=C.C=COC(=O)CC.CC(C)(C)CCCCCC(=O)O
InChIInChI=1S/C10H20O2.C5H8O2.C2H4/c1-10(2,3)8-6-4-5-7-9(11)12;1-3-5(6)7-4-2;1-2/h4-8H2,1-3H3,(H,11,12);4H,2-3H2,1H3;1-2H2
InChIKeyBBPLULLITHVJKE-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
chloroethene;ethene;ethenyl 7,7-dimethyloctanoate;ethenyl dodecanoate
CID 175326243
11-ethenoxy-11-oxoundecanoic acid
CID 139682785
45-ethenoxy-45-oxopentatetracontanoic acid
CID 139682706
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338
alumane;7,7-dimethyloctanoic acid
CID 174339298

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate?
The IUPAC name of 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate (CID 174397854) is 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate.
What is the SMILES notation for 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate?
The canonical SMILES for 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate is C=C.C=COC(=O)CC.CC(C)(C)CCCCCC(=O)O.
What is the InChIKey of 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate?
The InChIKey is BBPLULLITHVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C5H8O2.C2H4/c1-10(2,3)8-6-4-5-7-9(11)12;1-3-5(6)7-4-2;1-2/h4-8H2,1-3H3,(H,11,12);4H,2-3H2,1H3;1-2H2.
What are the key properties of 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate?
7,7-dimethyloctanoic acid;ethene;ethenyl propanoate has a molecular weight of 300.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyloctanoic acid;ethene;ethenyl propanoate is sourced from PubChem (CID 174397854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).