CID 173301944

C30H58NaO4S — CID 173301944

IUPAC—
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.[Na]
InChIInChI=1S/C30H58O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;/h3-28H2,1-2H3;
InChIKeyFWZSFWALSCOMOO-UHFFFAOYSA-N
MW537.85 g/mol
LogP9.05
Rot. Bonds28

About CID 173301944

CID 173301944 (PubChem CID 173301944) has the molecular formula C30H58NaO4S and a molecular weight of 537.85 g/mol.

Molecular Properties

Compound NameCID 173301944
PubChem CID173301944
Molecular FormulaC30H58NaO4S
Molecular Weight537.85 g/mol
Exact Mass537.40
IUPAC Name—
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.[Na]
InChIInChI=1S/C30H58O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;/h3-28H2,1-2H3;
InChIKeyFWZSFWALSCOMOO-UHFFFAOYSA-N
XLogP9.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 59.05
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

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butyl 3-decylsulfanylpropanoate
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hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
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3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
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octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
CID 139716412
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 173301944?
The IUPAC name of CID 173301944 (CID 173301944) is not available.
What is the SMILES notation for CID 173301944?
The canonical SMILES for CID 173301944 is CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.[Na].
What is the InChIKey of CID 173301944?
The InChIKey is FWZSFWALSCOMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;/h3-28H2,1-2H3;.
What are the key properties of CID 173301944?
CID 173301944 has a molecular weight of 537.85 g/mol, XLogP of 9.05, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173301944 is sourced from PubChem (CID 173301944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).