[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate

C18H30O6 — CID 134943509

IUPAC[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate
SMILESC=C(C/C=C/COC(=O)OCC)C[C@@H](O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C18H30O6/c1-6-22-17(21)24-11-8-7-9-14(2)13-15(19)10-12-23-16(20)18(3,4)5/h7-8,15,19H,2,6,9-13H2,1,3-5H3/b8-7+/t15-/m0/s1
InChIKeyLGWYGVXBVBUCKA-KIUWMYQTSA-N
MW342.43 g/mol
LogP3.39
Rot. Bonds10

About [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate

[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate (PubChem CID 134943509) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate
PubChem CID134943509
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate
SMILESC=C(C/C=C/COC(=O)OCC)C[C@@H](O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C18H30O6/c1-6-22-17(21)24-11-8-7-9-14(2)13-15(19)10-12-23-16(20)18(3,4)5/h7-8,15,19H,2,6,9-13H2,1,3-5H3/b8-7+/t15-/m0/s1
InChIKeyLGWYGVXBVBUCKA-KIUWMYQTSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-7-acetyloxy-13-hydroxy-4-methyltridec-4-en-3-yl] acetate
CID 13899425
(2e,5s,6r)-6,7-Dihydroxy-5-(methoxymethoxy)hept-2-en-1-yl 2,2-dimethylpropanoate
CID 139210700
tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
CID 118458865
Tert-butyl (3-hexa-2,4-dien-3-yl-5-hydroxycyclohex-2-en-1-yl) carbonate
CID 123337353
(E,9R)-9-hydroxy-7-(methoxymethoxy)dodec-5-enoic acid
CID 17748211
(9E)-7-hydroxy-11a-methoxy-3,10-dimethyl-6-methylidene-5,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2-one
CID 23928098

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate (CID 134943509) is [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate is C=C(C/C=C/COC(=O)OCC)C[C@@H](O)CCOC(=O)C(C)(C)C.
What is the InChIKey of [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate?
The InChIKey is LGWYGVXBVBUCKA-KIUWMYQTSA-N. The full InChI is InChI=1S/C18H30O6/c1-6-22-17(21)24-11-8-7-9-14(2)13-15(19)10-12-23-16(20)18(3,4)5/h7-8,15,19H,2,6,9-13H2,1,3-5H3/b8-7+/t15-/m0/s1.
What are the key properties of [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate?
[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate has a molecular weight of 342.43 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134943509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).