3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone

C14H18O7 — CID 139778448

IUPAC3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
SMILESCCC/C=C/CC1(O)CC(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C14H18O7/c1-2-3-4-5-8-14(19)9-12(17)20-10(15)6-7-11(16)21-13(14)18/h4-5,19H,2-3,6-9H2,1H3/b5-4+
InChIKeyMNNDRFJFJSWSDK-SNAWJCMRSA-N
MW298.29 g/mol
LogP0.79
Rot. Bonds4

About 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone

3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone (PubChem CID 139778448) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone.

Molecular Properties

Compound Name3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
PubChem CID139778448
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
SMILESCCC/C=C/CC1(O)CC(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C14H18O7/c1-2-3-4-5-8-14(19)9-12(17)20-10(15)6-7-11(16)21-13(14)18/h4-5,19H,2-3,6-9H2,1H3/b5-4+
InChIKeyMNNDRFJFJSWSDK-SNAWJCMRSA-N
XLogP0.79
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone
CID 139778450
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
(2R)-2-hydroxy-2-oct-2-enylcyclopentan-1-one
CID 71355549
dec-2-ene;oxolane-2,5-dione
CID 175141022
3-propyl-3-silyloxolane-2,5-dione
CID 157396768
2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate
CID 163673626
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191
methyl (Z)-octadec-9-enoate;oxolane-2,5-dione
CID 175105186
2-[(E)-hex-2-enyl]-2-hydroxyindene-1,3-dione
CID 10014708
3-but-1-en-2-yl-3-hydroxyoxolane-2,5-dione
CID 174906908
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
The IUPAC name of 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone (CID 139778448) is 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone.
What is the SMILES notation for 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
The canonical SMILES for 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone is CCC/C=C/CC1(O)CC(=O)OC(=O)CCC(=O)OC1=O.
What is the InChIKey of 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
The InChIKey is MNNDRFJFJSWSDK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18O7/c1-2-3-4-5-8-14(19)9-12(17)20-10(15)6-7-11(16)21-13(14)18/h4-5,19H,2-3,6-9H2,1H3/b5-4+.
What are the key properties of 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone has a molecular weight of 298.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone is sourced from PubChem (CID 139778448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).