2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane

C24H42O4 — CID 134886714

IUPAC2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
SMILESCOC(OC)[C@H]1[C@@H](CC/C(C)=C/CC/C(C)=C/CCC2(C)OCCO2)C1(C)C
InChIInChI=1S/C24H42O4/c1-18(12-9-15-24(5)27-16-17-28-24)10-8-11-19(2)13-14-20-21(23(20,3)4)22(25-6)26-7/h11-12,20-22H,8-10,13-17H2,1-7H3/b18-12+,19-11+/t20-,21-/m1/s1
InChIKeyDOKYKBCZRFHHQZ-RERNOLRISA-N
MW394.60 g/mol
LogP5.87
Rot. Bonds12

About 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane

2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane (PubChem CID 134886714) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
PubChem CID134886714
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
SMILESCOC(OC)[C@H]1[C@@H](CC/C(C)=C/CC/C(C)=C/CCC2(C)OCCO2)C1(C)C
InChIInChI=1S/C24H42O4/c1-18(12-9-15-24(5)27-16-17-28-24)10-8-11-19(2)13-14-20-21(23(20,3)4)22(25-6)26-7/h11-12,20-22H,8-10,13-17H2,1-7H3/b18-12+,19-11+/t20-,21-/m1/s1
InChIKeyDOKYKBCZRFHHQZ-RERNOLRISA-N
XLogP5.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.87
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)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane (CID 134886714) is 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane is COC(OC)[C@H]1[C@@H](CC/C(C)=C/CC/C(C)=C/CCC2(C)OCCO2)C1(C)C.
What is the InChIKey of 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane?
The InChIKey is DOKYKBCZRFHHQZ-RERNOLRISA-N. The full InChI is InChI=1S/C24H42O4/c1-18(12-9-15-24(5)27-16-17-28-24)10-8-11-19(2)13-14-20-21(23(20,3)4)22(25-6)26-7/h11-12,20-22H,8-10,13-17H2,1-7H3/b18-12+,19-11+/t20-,21-/m1/s1.
What are the key properties of 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane?
2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane has a molecular weight of 394.60 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,7E)-10-[(1R,3S)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 134886714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).