prop-2-enyl 7,7-dimethyloctanoate

C13H24O2 — CID 87357056

IUPACprop-2-enyl 7,7-dimethyloctanoate
SMILESC=CCOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C13H24O2/c1-5-11-15-12(14)9-7-6-8-10-13(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyZWVMXOISCPMUPY-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About prop-2-enyl 7,7-dimethyloctanoate

prop-2-enyl 7,7-dimethyloctanoate (PubChem CID 87357056) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is prop-2-enyl 7,7-dimethyloctanoate.

Molecular Properties

Compound Nameprop-2-enyl 7,7-dimethyloctanoate
PubChem CID87357056
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameprop-2-enyl 7,7-dimethyloctanoate
SMILESC=CCOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C13H24O2/c1-5-11-15-12(14)9-7-6-8-10-13(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyZWVMXOISCPMUPY-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
ethene;ethenyl 7,7-dimethyloctanoate
CID 160753731
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612
acetic acid;ethenyl 16,16-dimethylheptadecanoate
CID 174796170
acetic acid;ethenyl 23,23-dimethyltetracosanoate
CID 174796140
amino 7,7-dimethyloctanoate
CID 156697995
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7,7-dimethyloctanoate?
The IUPAC name of prop-2-enyl 7,7-dimethyloctanoate (CID 87357056) is prop-2-enyl 7,7-dimethyloctanoate.
What is the SMILES notation for prop-2-enyl 7,7-dimethyloctanoate?
The canonical SMILES for prop-2-enyl 7,7-dimethyloctanoate is C=CCOC(=O)CCCCCC(C)(C)C.
What is the InChIKey of prop-2-enyl 7,7-dimethyloctanoate?
The InChIKey is ZWVMXOISCPMUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-11-15-12(14)9-7-6-8-10-13(2,3)4/h5H,1,6-11H2,2-4H3.
What are the key properties of prop-2-enyl 7,7-dimethyloctanoate?
prop-2-enyl 7,7-dimethyloctanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7,7-dimethyloctanoate is sourced from PubChem (CID 87357056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).