2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione

C18H28O4 — CID 141165841

IUPAC2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C/C=C/CCCCCC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H28O4/c1-5-7-8-9-10-11-12-14-18(13-6-2)15(19)21-17(3,4)22-16(18)20/h6,11-12H,2,5,7-10,13-14H2,1,3-4H3/b12-11+
InChIKeyUVLNNWRLYMIBAJ-VAWYXSNFSA-N
MW308.42 g/mol
LogP4.30
Rot. Bonds9

About 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione (PubChem CID 141165841) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione
PubChem CID141165841
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C/C=C/CCCCCC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H28O4/c1-5-7-8-9-10-11-12-14-18(13-6-2)15(19)21-17(3,4)22-16(18)20/h6,11-12H,2,5,7-10,13-14H2,1,3-4H3/b12-11+
InChIKeyUVLNNWRLYMIBAJ-VAWYXSNFSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 91376717
9-prop-2-enyl-9-undec-2-enylfluorene
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4-[(E)-dodec-2-enyl]-1,2-diphenyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67259837
2,2-dimethyl-5-[(E)-oct-2-enyl]-5-prop-2-enyl-1,3-dioxane
CID 67260868
pentaconta-1,25-diene
CID 90941740
triaconta-1,19-diene
CID 54007897
pentacosa-1,9,15-triene
CID 90876289
tetradeca-1,8-diene
CID 90913546
pentacosa-1,16-diene
CID 57082437
heptadeca-1,7-diene
CID 57204265
hexadeca-1,10-diene
CID 56606054
(10E)-hexadeca-1,10-diene
CID 156743041

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione (CID 141165841) is 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione is C=CCC1(C/C=C/CCCCCC)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione?
The InChIKey is UVLNNWRLYMIBAJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-7-8-9-10-11-12-14-18(13-6-2)15(19)21-17(3,4)22-16(18)20/h6,11-12H,2,5,7-10,13-14H2,1,3-4H3/b12-11+.
What are the key properties of 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione has a molecular weight of 308.42 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 141165841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).