(E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid

C15H26O6 — CID 101278522

IUPAC(E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid
SMILESCCCC/C=C/CCC(CC(=O)OCC(O)CO)C(=O)O
InChIInChI=1S/C15H26O6/c1-2-3-4-5-6-7-8-12(15(19)20)9-14(18)21-11-13(17)10-16/h5-6,12-13,16-17H,2-4,7-11H2,1H3,(H,19,20)/b6-5+
InChIKeyMLDMBORIEZLQIE-AATRIKPKSA-N
MW302.37 g/mol
LogP1.50
Rot. Bonds12

About (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid

(E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid (PubChem CID 101278522) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid
PubChem CID101278522
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid
SMILESCCCC/C=C/CCC(CC(=O)OCC(O)CO)C(=O)O
InChIInChI=1S/C15H26O6/c1-2-3-4-5-6-7-8-12(15(19)20)9-14(18)21-11-13(17)10-16/h5-6,12-13,16-17H,2-4,7-11H2,1H3,(H,19,20)/b6-5+
InChIKeyMLDMBORIEZLQIE-AATRIKPKSA-N
XLogP1.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
CID 89401156
2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
CID 175891795
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid?
The IUPAC name of (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid (CID 101278522) is (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid.
What is the SMILES notation for (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid?
The canonical SMILES for (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid is CCCC/C=C/CCC(CC(=O)OCC(O)CO)C(=O)O.
What is the InChIKey of (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid?
The InChIKey is MLDMBORIEZLQIE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H26O6/c1-2-3-4-5-6-7-8-12(15(19)20)9-14(18)21-11-13(17)10-16/h5-6,12-13,16-17H,2-4,7-11H2,1H3,(H,19,20)/b6-5+.
What are the key properties of (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid?
(E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]dec-5-enoic acid is sourced from PubChem (CID 101278522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).