[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate

C19H32O6 — CID 11394180

IUPAC[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate
SMILESCC(=O)OC/C=C/CC[C@@H](COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C19H32O6/c1-16(20)21-12-6-2-3-9-17(25-19-11-5-8-14-23-19)15-24-18-10-4-7-13-22-18/h2,6,17-19H,3-5,7-15H2,1H3/b6-2+/t17-,18?,19?/m0/s1
InChIKeyCLSROLICULMWNO-RAVGHPOYSA-N
MW356.46 g/mol
LogP3.34
Rot. Bonds10

About [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate

[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate (PubChem CID 11394180) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate
PubChem CID11394180
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate
SMILESCC(=O)OC/C=C/CC[C@@H](COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C19H32O6/c1-16(20)21-12-6-2-3-9-17(25-19-11-5-8-14-23-19)15-24-18-10-4-7-13-22-18/h2,6,17-19H,3-5,7-15H2,1H3/b6-2+/t17-,18?,19?/m0/s1
InChIKeyCLSROLICULMWNO-RAVGHPOYSA-N
XLogP3.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-7-(oxan-2-yloxy)hept-5-en-2-one
CID 10632332
(Z)-6-(oxan-2-yloxy)non-2-enoic acid
CID 101108345
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
CID 102126737
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
methyl (2S)-2-amino-3-(oxan-2-yloxy)propanoate;hydrochloride
CID 91978788

Frequently Asked Questions

What is the IUPAC name of [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate?
The IUPAC name of [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate (CID 11394180) is [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate.
What is the SMILES notation for [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate?
The canonical SMILES for [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate is CC(=O)OC/C=C/CC[C@@H](COC1CCCCO1)OC1CCCCO1.
What is the InChIKey of [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate?
The InChIKey is CLSROLICULMWNO-RAVGHPOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-16(20)21-12-6-2-3-9-17(25-19-11-5-8-14-23-19)15-24-18-10-4-7-13-22-18/h2,6,17-19H,3-5,7-15H2,1H3/b6-2+/t17-,18?,19?/m0/s1.
What are the key properties of [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate?
[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate has a molecular weight of 356.46 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate is sourced from PubChem (CID 11394180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).