2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid

C21H36O7 — CID 71341964

IUPAC2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)CC1(CC(=O)O)OCOC1=O
InChIInChI=1S/C21H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-19(24)16-21(15-18(22)23)20(25)27-17-28-21/h2-17H2,1H3,(H,22,23)
InChIKeyNGDQJJHQYYOGHT-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.37
Rot. Bonds17

About 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid

2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 71341964) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID71341964
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)CC1(CC(=O)O)OCOC1=O
InChIInChI=1S/C21H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-19(24)16-21(15-18(22)23)20(25)27-17-28-21/h2-17H2,1H3,(H,22,23)
InChIKeyNGDQJJHQYYOGHT-UHFFFAOYSA-N
XLogP4.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
octyl propanoate;propanoic acid
CID 87090257
acetic acid;octyl acetate
CID 87556300
acetic acid;dodecyl tetradecanoate
CID 87793239
azane;dodecyl propanoate;propanoic acid
CID 87327250
pentyl acetate;pentyl 2-aminoacetate
CID 178018293
dihexadecyl butanedioate
CID 3572854
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
CID 162323537
CID 162323537
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid (CID 71341964) is 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid is CCCCCCCCCCCCCCOC(=O)CC1(CC(=O)O)OCOC1=O.
What is the InChIKey of 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is NGDQJJHQYYOGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-19(24)16-21(15-18(22)23)20(25)27-17-28-21/h2-17H2,1H3,(H,22,23).
What are the key properties of 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 400.51 g/mol, XLogP of 4.37, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 71341964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).