(4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane

C10H16O3 — CID 11298347

IUPAC(4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C/C(=C\[C@H]1COC(C)(C)O1)OC
InChIInChI=1S/C10H16O3/c1-5-8(11-4)6-9-7-12-10(2,3)13-9/h5-6,9H,1,7H2,2-4H3/b8-6+/t9-/m0/s1
InChIKeyYCVGBQWEKAMOKC-ORZBULNSSA-N
MW184.23 g/mol
LogP1.85
Rot. Bonds3

About (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11298347) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11298347
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C/C(=C\[C@H]1COC(C)(C)O1)OC
InChIInChI=1S/C10H16O3/c1-5-8(11-4)6-9-7-12-10(2,3)13-9/h5-6,9H,1,7H2,2-4H3/b8-6+/t9-/m0/s1
InChIKeyYCVGBQWEKAMOKC-ORZBULNSSA-N
XLogP1.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane (CID 11298347) is (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane is C=C/C(=C\[C@H]1COC(C)(C)O1)OC.
What is the InChIKey of (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is YCVGBQWEKAMOKC-ORZBULNSSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-8(11-4)6-9-7-12-10(2,3)13-9/h5-6,9H,1,7H2,2-4H3/b8-6+/t9-/m0/s1.
What are the key properties of (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 184.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1E)-2-methoxybuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11298347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).