[(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate

C14H24O5 — CID 10730897

IUPAC[(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate
SMILESCO[C@H]1C[C@H](CCC(C)O)/C(=C\COC(C)=O)CO1
InChIInChI=1S/C14H24O5/c1-10(15)4-5-12-8-14(17-3)19-9-13(12)6-7-18-11(2)16/h6,10,12,14-15H,4-5,7-9H2,1-3H3/b13-6-/t10?,12-,14+/m0/s1
InChIKeyCKHCHVBCBZEMJI-FBBFYYQXSA-N
MW272.34 g/mol
LogP1.65
Rot. Bonds6

About [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate

[(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate (PubChem CID 10730897) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate
PubChem CID10730897
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name[(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate
SMILESCO[C@H]1C[C@H](CCC(C)O)/C(=C\COC(C)=O)CO1
InChIInChI=1S/C14H24O5/c1-10(15)4-5-12-8-14(17-3)19-9-13(12)6-7-18-11(2)16/h6,10,12,14-15H,4-5,7-9H2,1-3H3/b13-6-/t10?,12-,14+/m0/s1
InChIKeyCKHCHVBCBZEMJI-FBBFYYQXSA-N
XLogP1.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate (CID 10730897) is [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate is CO[C@H]1C[C@H](CCC(C)O)/C(=C\COC(C)=O)CO1.
What is the InChIKey of [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate?
The InChIKey is CKHCHVBCBZEMJI-FBBFYYQXSA-N. The full InChI is InChI=1S/C14H24O5/c1-10(15)4-5-12-8-14(17-3)19-9-13(12)6-7-18-11(2)16/h6,10,12,14-15H,4-5,7-9H2,1-3H3/b13-6-/t10?,12-,14+/m0/s1.
What are the key properties of [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate?
[(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate has a molecular weight of 272.34 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(4S,6R)-4-(3-hydroxybutyl)-6-methoxyoxan-3-ylidene]ethyl] acetate is sourced from PubChem (CID 10730897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).