1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate

C14H22O4 — CID 102374800

IUPAC1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate
SMILESC=CCCO[C@]1(C(C=C)OC(C)=O)CCCCO1
InChIInChI=1S/C14H22O4/c1-4-6-10-16-14(9-7-8-11-17-14)13(5-2)18-12(3)15/h4-5,13H,1-2,6-11H2,3H3/t13?,14-/m1/s1
InChIKeyGUNSDTYRZQVBRK-ARLHGKGLSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds7

About 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate

1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate (PubChem CID 102374800) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate
PubChem CID102374800
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate
SMILESC=CCCO[C@]1(C(C=C)OC(C)=O)CCCCO1
InChIInChI=1S/C14H22O4/c1-4-6-10-16-14(9-7-8-11-17-14)13(5-2)18-12(3)15/h4-5,13H,1-2,6-11H2,3H3/t13?,14-/m1/s1
InChIKeyGUNSDTYRZQVBRK-ARLHGKGLSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate?
The IUPAC name of 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate (CID 102374800) is 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate.
What is the SMILES notation for 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate?
The canonical SMILES for 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate is C=CCCO[C@]1(C(C=C)OC(C)=O)CCCCO1.
What is the InChIKey of 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate?
The InChIKey is GUNSDTYRZQVBRK-ARLHGKGLSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-6-10-16-14(9-7-8-11-17-14)13(5-2)18-12(3)15/h4-5,13H,1-2,6-11H2,3H3/t13?,14-/m1/s1.
What are the key properties of 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate?
1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate has a molecular weight of 254.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-but-3-enoxyoxan-2-yl]prop-2-enyl acetate is sourced from PubChem (CID 102374800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).