[(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate

C19H32O4 — CID 134427491

IUPAC[(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](OC(C)=O)/C(C)=C(\C)CC)O1
InChIInChI=1S/C19H32O4/c1-9-12(4)13(5)17(21-14(6)20)18-19(7,8)15(10-2)22-16(11-3)23-18/h11,15-18H,3,9-10H2,1-2,4-8H3/b13-12+/t15-,16?,17-,18-/m0/s1
InChIKeyXCXBBCMMFJDFFL-OTTLHWEBSA-N
MW324.46 g/mol
LogP4.40
Rot. Bonds6

About [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate

[(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate (PubChem CID 134427491) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate
PubChem CID134427491
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](OC(C)=O)/C(C)=C(\C)CC)O1
InChIInChI=1S/C19H32O4/c1-9-12(4)13(5)17(21-14(6)20)18-19(7,8)15(10-2)22-16(11-3)23-18/h11,15-18H,3,9-10H2,1-2,4-8H3/b13-12+/t15-,16?,17-,18-/m0/s1
InChIKeyXCXBBCMMFJDFFL-OTTLHWEBSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate?
The IUPAC name of [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate (CID 134427491) is [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate.
What is the SMILES notation for [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate?
The canonical SMILES for [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate is C=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](OC(C)=O)/C(C)=C(\C)CC)O1.
What is the InChIKey of [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate?
The InChIKey is XCXBBCMMFJDFFL-OTTLHWEBSA-N. The full InChI is InChI=1S/C19H32O4/c1-9-12(4)13(5)17(21-14(6)20)18-19(7,8)15(10-2)22-16(11-3)23-18/h11,15-18H,3,9-10H2,1-2,4-8H3/b13-12+/t15-,16?,17-,18-/m0/s1.
What are the key properties of [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate?
[(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate has a molecular weight of 324.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate is sourced from PubChem (CID 134427491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).