sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride

C30H59NaO4S — CID 173301943

IUPACsodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
SMILESCCCCCCCCCCCCOC(=O)C(C)SC(C)C(=O)OCCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C30H58O4S.Na.H/c1-5-7-9-11-13-15-17-19-21-23-25-33-29(31)27(3)35-28(4)30(32)34-26-24-22-20-18-16-14-12-10-8-6-2;;/h27-28H,5-26H2,1-4H3;;/q;+1;-1
InChIKeyVNLXFOUJCXNZGT-UHFFFAOYSA-N
MW538.86 g/mol
LogP6.54
Rot. Bonds26

About sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride

sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride (PubChem CID 173301943) has the molecular formula C30H59NaO4S and a molecular weight of 538.86 g/mol. Its IUPAC name is sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride.

Molecular Properties

Compound Namesodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
PubChem CID173301943
Molecular FormulaC30H59NaO4S
Molecular Weight538.86 g/mol
Exact Mass538.40
IUPAC Namesodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
SMILESCCCCCCCCCCCCOC(=O)C(C)SC(C)C(=O)OCCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C30H58O4S.Na.H/c1-5-7-9-11-13-15-17-19-21-23-25-33-29(31)27(3)35-28(4)30(32)34-26-24-22-20-18-16-14-12-10-8-6-2;;/h27-28H,5-26H2,1-4H3;;/q;+1;-1
InChIKeyVNLXFOUJCXNZGT-UHFFFAOYSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
CID 14454729
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate
CID 23332091
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
sodium;dodecyl (2S)-2-(methylamino)propanoate;hydride
CID 175427051
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
CID 174767625
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
sodium;hydride;(1-octoxy-1-oxopropan-2-yl)phosphonic acid
CID 173359622

Frequently Asked Questions

What is the IUPAC name of sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride?
The IUPAC name of sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride (CID 173301943) is sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride.
What is the SMILES notation for sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride?
The canonical SMILES for sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride is CCCCCCCCCCCCOC(=O)C(C)SC(C)C(=O)OCCCCCCCCCCCC.[H-].[Na+].
What is the InChIKey of sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride?
The InChIKey is VNLXFOUJCXNZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S.Na.H/c1-5-7-9-11-13-15-17-19-21-23-25-33-29(31)27(3)35-28(4)30(32)34-26-24-22-20-18-16-14-12-10-8-6-2;;/h27-28H,5-26H2,1-4H3;;/q;+1;-1.
What are the key properties of sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride?
sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride has a molecular weight of 538.86 g/mol, XLogP of 6.54, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride is sourced from PubChem (CID 173301943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).