2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane

C24H42O4 — CID 11731986

IUPAC2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane
SMILESC=C(C)[C@H](CC/C(C)=C/CC/C(C)=C/CCC1(C)OCCO1)CC(OC)OC
InChIInChI=1S/C24H42O4/c1-19(2)22(18-23(25-6)26-7)14-13-21(4)11-8-10-20(3)12-9-15-24(5)27-16-17-28-24/h11-12,22-23H,1,8-10,13-18H2,2-7H3/b20-12+,21-11+/t22-/m1/s1
InChIKeyFFRNZTZWVOSJNZ-ICXJXOSJSA-N
MW394.60 g/mol
LogP6.18
Rot. Bonds14

About 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane

2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane (PubChem CID 11731986) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane
PubChem CID11731986
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane
SMILESC=C(C)[C@H](CC/C(C)=C/CC/C(C)=C/CCC1(C)OCCO1)CC(OC)OC
InChIInChI=1S/C24H42O4/c1-19(2)22(18-23(25-6)26-7)14-13-21(4)11-8-10-20(3)12-9-15-24(5)27-16-17-28-24/h11-12,22-23H,1,8-10,13-18H2,2-7H3/b20-12+,21-11+/t22-/m1/s1
InChIKeyFFRNZTZWVOSJNZ-ICXJXOSJSA-N
XLogP6.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane (CID 11731986) is 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane is C=C(C)[C@H](CC/C(C)=C/CC/C(C)=C/CCC1(C)OCCO1)CC(OC)OC.
What is the InChIKey of 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane?
The InChIKey is FFRNZTZWVOSJNZ-ICXJXOSJSA-N. The full InChI is InChI=1S/C24H42O4/c1-19(2)22(18-23(25-6)26-7)14-13-21(4)11-8-10-20(3)12-9-15-24(5)27-16-17-28-24/h11-12,22-23H,1,8-10,13-18H2,2-7H3/b20-12+,21-11+/t22-/m1/s1.
What are the key properties of 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane?
2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane has a molecular weight of 394.60 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7E,11R)-11-(2,2-dimethoxyethyl)-4,8,12-trimethyltrideca-3,7,12-trienyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 11731986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).