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

C15H20O5 — CID 87267240

IUPAC2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1CCOCC(=O)O
InChIInChI=1S/C15H20O5/c1-4-5-6-7-8-12-13(20-15(2,3)19-12)9-10-18-11-14(16)17/h1,5-8,12-13H,9-11H2,2-3H3,(H,16,17)/b6-5+,8-7+/t12-,13+/m1/s1
InChIKeyKKRDCCAVJKBTSC-IOJRMFQUSA-N
MW280.32 g/mol
LogP1.74
Rot. Bonds7

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

2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid (PubChem CID 87267240) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid
PubChem CID87267240
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1CCOCC(=O)O
InChIInChI=1S/C15H20O5/c1-4-5-6-7-8-12-13(20-15(2,3)19-12)9-10-18-11-14(16)17/h1,5-8,12-13H,9-11H2,2-3H3,(H,16,17)/b6-5+,8-7+/t12-,13+/m1/s1
InChIKeyKKRDCCAVJKBTSC-IOJRMFQUSA-N
XLogP1.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.74
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 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid (CID 87267240) is 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1CCOCC(=O)O.
What is the InChIKey of 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid?
The InChIKey is KKRDCCAVJKBTSC-IOJRMFQUSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-5-6-7-8-12-13(20-15(2,3)19-12)9-10-18-11-14(16)17/h1,5-8,12-13H,9-11H2,2-3H3,(H,16,17)/b6-5+,8-7+/t12-,13+/m1/s1.
What are the key properties of 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid?
2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid has a molecular weight of 280.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid is sourced from PubChem (CID 87267240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).