(2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid

C20H34O8 — CID 11976678

IUPAC(2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)OCC(O)CO)CCC(=O)O1
InChIInChI=1S/C20H34O8/c1-2-3-4-5-6-7-8-9-10-16(18(24)25)20(12-11-17(23)28-20)19(26)27-14-15(22)13-21/h15-16,21-22H,2-14H2,1H3,(H,24,25)/t15?,16-,20+/m1/s1
InChIKeyUCCVNDWRNVGPSE-ZHXBYJNYSA-N
MW402.48 g/mol
LogP2.19
Rot. Bonds15

About (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid

(2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid (PubChem CID 11976678) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid
PubChem CID11976678
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name(2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)OCC(O)CO)CCC(=O)O1
InChIInChI=1S/C20H34O8/c1-2-3-4-5-6-7-8-9-10-16(18(24)25)20(12-11-17(23)28-20)19(26)27-14-15(22)13-21/h15-16,21-22H,2-14H2,1H3,(H,24,25)/t15?,16-,20+/m1/s1
InChIKeyUCCVNDWRNVGPSE-ZHXBYJNYSA-N
XLogP2.19
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid
CID 156581157
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid
CID 38352336
2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
CID 175182849
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
4-(2,3-dihydroxypropoxy)octadecanoic acid
CID 54206692
3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid
CID 87746572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid?
The IUPAC name of (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid (CID 11976678) is (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid?
The canonical SMILES for (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid is CCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)OCC(O)CO)CCC(=O)O1.
What is the InChIKey of (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid?
The InChIKey is UCCVNDWRNVGPSE-ZHXBYJNYSA-N. The full InChI is InChI=1S/C20H34O8/c1-2-3-4-5-6-7-8-9-10-16(18(24)25)20(12-11-17(23)28-20)19(26)27-14-15(22)13-21/h15-16,21-22H,2-14H2,1H3,(H,24,25)/t15?,16-,20+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid?
(2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid has a molecular weight of 402.48 g/mol, XLogP of 2.19, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid is sourced from PubChem (CID 11976678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).