4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol

C25H42O5 — CID 15528270

IUPAC4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol
SMILESC=CC(O)(CC(=C)C1(CC)OCC(C)(C)CO1)CC(=C)C1(CC)OCC(C)(C)CO1
InChIInChI=1S/C25H42O5/c1-10-23(26,13-19(4)24(11-2)27-15-21(6,7)16-28-24)14-20(5)25(12-3)29-17-22(8,9)18-30-25/h10,26H,1,4-5,11-18H2,2-3,6-9H3
InChIKeyRVQDCLHMNACMFA-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.15
Rot. Bonds9

About 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol

4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol (PubChem CID 15528270) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol
PubChem CID15528270
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol
SMILESC=CC(O)(CC(=C)C1(CC)OCC(C)(C)CO1)CC(=C)C1(CC)OCC(C)(C)CO1
InChIInChI=1S/C25H42O5/c1-10-23(26,13-19(4)24(11-2)27-15-21(6,7)16-28-24)14-20(5)25(12-3)29-17-22(8,9)18-30-25/h10,26H,1,4-5,11-18H2,2-3,6-9H3
InChIKeyRVQDCLHMNACMFA-UHFFFAOYSA-N
XLogP5.15
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol?
The IUPAC name of 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol (CID 15528270) is 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol?
The canonical SMILES for 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol is C=CC(O)(CC(=C)C1(CC)OCC(C)(C)CO1)CC(=C)C1(CC)OCC(C)(C)CO1.
What is the InChIKey of 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol?
The InChIKey is RVQDCLHMNACMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-10-23(26,13-19(4)24(11-2)27-15-21(6,7)16-28-24)14-20(5)25(12-3)29-17-22(8,9)18-30-25/h10,26H,1,4-5,11-18H2,2-3,6-9H3.
What are the key properties of 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol?
4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol has a molecular weight of 422.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,6-bis(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 15528270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).