6-carboxyoxyoct-7-enyl ethenyl carbonate

C12H18O6 — CID 87570771

IUPAC6-carboxyoxyoct-7-enyl ethenyl carbonate
SMILESC=COC(=O)OCCCCCC(C=C)OC(=O)O
InChIInChI=1S/C12H18O6/c1-3-10(18-11(13)14)8-6-5-7-9-17-12(15)16-4-2/h3-4,10H,1-2,5-9H2,(H,13,14)
InChIKeyQCYBAMMBMNOVOG-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.09
Rot. Bonds9

About 6-carboxyoxyoct-7-enyl ethenyl carbonate

6-carboxyoxyoct-7-enyl ethenyl carbonate (PubChem CID 87570771) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 6-carboxyoxyoct-7-enyl ethenyl carbonate.

Molecular Properties

Compound Name6-carboxyoxyoct-7-enyl ethenyl carbonate
PubChem CID87570771
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name6-carboxyoxyoct-7-enyl ethenyl carbonate
SMILESC=COC(=O)OCCCCCC(C=C)OC(=O)O
InChIInChI=1S/C12H18O6/c1-3-10(18-11(13)14)8-6-5-7-9-17-12(15)16-4-2/h3-4,10H,1-2,5-9H2,(H,13,14)
InChIKeyQCYBAMMBMNOVOG-UHFFFAOYSA-N
XLogP3.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 undecyl carbonate
CID 91692931
methyl 6-methylheptyl carbonate;prop-2-enoic acid
CID 175279781
undec-1-en-3-yl acetate
CID 3023472
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
CID 102131793
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
[11-(methoxyamino)-11-oxoundec-1-en-3-yl] acetate
CID 134963865
4-[[[[[[[[[[[[[[[[[[[[[[[[[4-ethenoxycarbonyloxybutyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butyl ethenyl carbonate
CID 91076405
[(3S)-14-oxotetradec-1-en-3-yl] acetate
CID 102173042
2,2-dimethyltridecan-3-yl ethenyl carbonate;ethenyl 2-trimethylsilylethyl carbonate
CID 158779925
4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxybutyl ethenyl carbonate
CID 59309329
5-hydroperoxyhept-6-enyl 2-bromopropanoate
CID 58113192

Frequently Asked Questions

What is the IUPAC name of 6-carboxyoxyoct-7-enyl ethenyl carbonate?
The IUPAC name of 6-carboxyoxyoct-7-enyl ethenyl carbonate (CID 87570771) is 6-carboxyoxyoct-7-enyl ethenyl carbonate.
What is the SMILES notation for 6-carboxyoxyoct-7-enyl ethenyl carbonate?
The canonical SMILES for 6-carboxyoxyoct-7-enyl ethenyl carbonate is C=COC(=O)OCCCCCC(C=C)OC(=O)O.
What is the InChIKey of 6-carboxyoxyoct-7-enyl ethenyl carbonate?
The InChIKey is QCYBAMMBMNOVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-10(18-11(13)14)8-6-5-7-9-17-12(15)16-4-2/h3-4,10H,1-2,5-9H2,(H,13,14).
What are the key properties of 6-carboxyoxyoct-7-enyl ethenyl carbonate?
6-carboxyoxyoct-7-enyl ethenyl carbonate has a molecular weight of 258.27 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxyoxyoct-7-enyl ethenyl carbonate is sourced from PubChem (CID 87570771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).