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

C27H42O6 — CID 102600158

IUPAC5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C/C=C/CCCC2(C/C=C/CCC)C(=O)OC(C)(C)OC2=O)COC(C)(C)OC1
InChIInChI=1S/C27H42O6/c1-7-9-10-14-18-27(22(28)32-25(5,6)33-23(27)29)19-15-12-11-13-17-26(16-8-2)20-30-24(3,4)31-21-26/h8,10-11,13-14H,2,7,9,12,15-21H2,1,3-6H3/b13-11+,14-10+
InChIKeyGCXSTZUYXQPBSW-CKNIOMRDSA-N
MW462.63 g/mol
LogP6.02
Rot. Bonds12

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

5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 102600158) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID102600158
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CCC1(C/C=C/CCCC2(C/C=C/CCC)C(=O)OC(C)(C)OC2=O)COC(C)(C)OC1
InChIInChI=1S/C27H42O6/c1-7-9-10-14-18-27(22(28)32-25(5,6)33-23(27)29)19-15-12-11-13-17-26(16-8-2)20-30-24(3,4)31-21-26/h8,10-11,13-14H,2,7,9,12,15-21H2,1,3-6H3/b13-11+,14-10+
InChIKeyGCXSTZUYXQPBSW-CKNIOMRDSA-N
XLogP6.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 102600158) is 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=CCC1(C/C=C/CCCC2(C/C=C/CCC)C(=O)OC(C)(C)OC2=O)COC(C)(C)OC1.
What is the InChIKey of 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GCXSTZUYXQPBSW-CKNIOMRDSA-N. The full InChI is InChI=1S/C27H42O6/c1-7-9-10-14-18-27(22(28)32-25(5,6)33-23(27)29)19-15-12-11-13-17-26(16-8-2)20-30-24(3,4)31-21-26/h8,10-11,13-14H,2,7,9,12,15-21H2,1,3-6H3/b13-11+,14-10+.
What are the key properties of 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 462.63 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-5-[(E)-hex-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102600158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).