(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid

C16H24O7 — CID 11278869

IUPAC(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid
SMILESC[C@H](O)CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)O
InChIInChI=1S/C16H24O7/c1-11(17)10-16(21)23-13(3)7-5-9-15(20)22-12(2)6-4-8-14(18)19/h4-5,8-9,11-13,17H,6-7,10H2,1-3H3,(H,18,19)/b8-4+,9-5+/t11-,12-,13-/m0/s1
InChIKeyPUCOALNFTUOEJA-JLGILWBDSA-N
MW328.36 g/mol
LogP1.60
Rot. Bonds10

About (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid

(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid (PubChem CID 11278869) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid
PubChem CID11278869
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid
SMILESC[C@H](O)CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)O
InChIInChI=1S/C16H24O7/c1-11(17)10-16(21)23-13(3)7-5-9-15(20)22-12(2)6-4-8-14(18)19/h4-5,8-9,11-13,17H,6-7,10H2,1-3H3,(H,18,19)/b8-4+,9-5+/t11-,12-,13-/m0/s1
InChIKeyPUCOALNFTUOEJA-JLGILWBDSA-N
XLogP1.60
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid?
The IUPAC name of (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid (CID 11278869) is (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid.
What is the SMILES notation for (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid?
The canonical SMILES for (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid is C[C@H](O)CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)C/C=C/C(=O)O.
What is the InChIKey of (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid?
The InChIKey is PUCOALNFTUOEJA-JLGILWBDSA-N. The full InChI is InChI=1S/C16H24O7/c1-11(17)10-16(21)23-13(3)7-5-9-15(20)22-12(2)6-4-8-14(18)19/h4-5,8-9,11-13,17H,6-7,10H2,1-3H3,(H,18,19)/b8-4+,9-5+/t11-,12-,13-/m0/s1.
What are the key properties of (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid?
(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid has a molecular weight of 328.36 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid is sourced from PubChem (CID 11278869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).