4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid

C16H22O5 — CID 87267169

IUPAC4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCCCC(=O)O
InChIInChI=1S/C16H22O5/c1-4-5-6-7-9-13-14(21-16(2,3)20-13)12-19-11-8-10-15(17)18/h1,5-7,9,13-14H,8,10-12H2,2-3H3,(H,17,18)/b6-5+,9-7+/t13-,14+/m1/s1
InChIKeyJJRDFLHYXTXWAL-UTJAPPODSA-N
MW294.35 g/mol
LogP2.13
Rot. Bonds8

About 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid

4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid (PubChem CID 87267169) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid
PubChem CID87267169
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCCCC(=O)O
InChIInChI=1S/C16H22O5/c1-4-5-6-7-9-13-14(21-16(2,3)20-13)12-19-11-8-10-15(17)18/h1,5-7,9,13-14H,8,10-12H2,2-3H3,(H,17,18)/b6-5+,9-7+/t13-,14+/m1/s1
InChIKeyJJRDFLHYXTXWAL-UTJAPPODSA-N
XLogP2.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid?
The IUPAC name of 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid (CID 87267169) is 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid.
What is the SMILES notation for 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid?
The canonical SMILES for 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCCCC(=O)O.
What is the InChIKey of 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid?
The InChIKey is JJRDFLHYXTXWAL-UTJAPPODSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-5-6-7-9-13-14(21-16(2,3)20-13)12-19-11-8-10-15(17)18/h1,5-7,9,13-14H,8,10-12H2,2-3H3,(H,17,18)/b6-5+,9-7+/t13-,14+/m1/s1.
What are the key properties of 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid?
4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid is sourced from PubChem (CID 87267169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).