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

C14H18O5 — CID 86588771

IUPAC2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCC(=O)O
InChIInChI=1S/C14H18O5/c1-4-5-6-7-8-11-12(9-17-10-13(15)16)19-14(2,3)18-11/h1,5-8,11-12H,9-10H2,2-3H3,(H,15,16)/b6-5+,8-7+/t11-,12+/m1/s1
InChIKeyOTPOROUTDQYNNM-JBPJPUBUSA-N
MW266.29 g/mol
LogP1.35
Rot. Bonds6

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

2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid (PubChem CID 86588771) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
PubChem CID86588771
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCC(=O)O
InChIInChI=1S/C14H18O5/c1-4-5-6-7-8-11-12(9-17-10-13(15)16)19-14(2,3)18-11/h1,5-8,11-12H,9-10H2,2-3H3,(H,15,16)/b6-5+,8-7+/t11-,12+/m1/s1
InChIKeyOTPOROUTDQYNNM-JBPJPUBUSA-N
XLogP1.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid (CID 86588771) is 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCC(=O)O.
What is the InChIKey of 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
The InChIKey is OTPOROUTDQYNNM-JBPJPUBUSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-5-6-7-8-11-12(9-17-10-13(15)16)19-14(2,3)18-11/h1,5-8,11-12H,9-10H2,2-3H3,(H,15,16)/b6-5+,8-7+/t11-,12+/m1/s1.
What are the key properties of 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid?
2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid has a molecular weight of 266.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid is sourced from PubChem (CID 86588771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).