(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid

C16H26O6 — CID 156581157

IUPAC(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid
SMILESCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C16H26O6/c1-2-3-4-5-6-7-8-9-12(14(18)19)16(15(20)21)11-10-13(17)22-16/h12H,2-11H2,1H3,(H,18,19)(H,20,21)/t12-,16+/m1/s1
InChIKeyNYNKQFOZCVTCFV-WBMJQRKESA-N
MW314.38 g/mol
LogP2.99
Rot. Bonds11

About (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid

(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid (PubChem CID 156581157) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid
PubChem CID156581157
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid
SMILESCCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1
InChIInChI=1S/C16H26O6/c1-2-3-4-5-6-7-8-9-12(14(18)19)16(15(20)21)11-10-13(17)22-16/h12H,2-11H2,1H3,(H,18,19)(H,20,21)/t12-,16+/m1/s1
InChIKeyNYNKQFOZCVTCFV-WBMJQRKESA-N
XLogP2.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1R)-1-carboxyundec-10-enyl]-5-oxooxolane-2-carboxylic acid
CID 38352336
(2S)-2-[(2S)-2-(2,3-dihydroxypropoxycarbonyl)-5-oxooxolan-2-yl]dodecanoic acid
CID 11976678
3-(1-amino-1-oxodecan-2-yl)dioxirane-3-carboxylic acid
CID 54081231
2-icosylpropanedioic acid
CID 11582738
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081
2-hexylnonanoic acid
CID 18521424
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid (CID 156581157) is (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid is CCCCCCCCC[C@H](C(=O)O)[C@]1(C(=O)O)CCC(=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid?
The InChIKey is NYNKQFOZCVTCFV-WBMJQRKESA-N. The full InChI is InChI=1S/C16H26O6/c1-2-3-4-5-6-7-8-9-12(14(18)19)16(15(20)21)11-10-13(17)22-16/h12H,2-11H2,1H3,(H,18,19)(H,20,21)/t12-,16+/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid?
(2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-carboxydecyl]-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 156581157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).