2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane

C25H48O4 — CID 144842737

IUPAC2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane
SMILESC=C/C=C(\C=C/C)C1(C)OCCO1.CC.CC.CC.CC1COC(C)(C2CC2)O1
InChIInChI=1S/C11H16O2.C8H14O2.3C2H6/c1-4-6-10(7-5-2)11(3)12-8-9-13-11;1-6-5-9-8(2,10-6)7-3-4-7;3*1-2/h4-7H,1,8-9H2,2-3H3;6-7H,3-5H2,1-2H3;3*1-2H3/b7-5-,10-6+;;;;
InChIKeyYMFFALGWALXONY-JLPFQQQXSA-N
MW412.66 g/mol
LogP7.06
Rot. Bonds4

About 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane

2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane (PubChem CID 144842737) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane
PubChem CID144842737
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane
SMILESC=C/C=C(\C=C/C)C1(C)OCCO1.CC.CC.CC.CC1COC(C)(C2CC2)O1
InChIInChI=1S/C11H16O2.C8H14O2.3C2H6/c1-4-6-10(7-5-2)11(3)12-8-9-13-11;1-6-5-9-8(2,10-6)7-3-4-7;3*1-2/h4-7H,1,8-9H2,2-3H3;6-7H,3-5H2,1-2H3;3*1-2H3/b7-5-,10-6+;;;;
InChIKeyYMFFALGWALXONY-JLPFQQQXSA-N
XLogP7.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane (CID 144842737) is 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane is C=C/C=C(\C=C/C)C1(C)OCCO1.CC.CC.CC.CC1COC(C)(C2CC2)O1.
What is the InChIKey of 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane?
The InChIKey is YMFFALGWALXONY-JLPFQQQXSA-N. The full InChI is InChI=1S/C11H16O2.C8H14O2.3C2H6/c1-4-6-10(7-5-2)11(3)12-8-9-13-11;1-6-5-9-8(2,10-6)7-3-4-7;3*1-2/h4-7H,1,8-9H2,2-3H3;6-7H,3-5H2,1-2H3;3*1-2H3/b7-5-,10-6+;;;;.
What are the key properties of 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane?
2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane has a molecular weight of 412.66 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2,4-dimethyl-1,3-dioxolane;ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 144842737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).