CID 159889030

C19H32CaO2S — CID 159889030

IUPAC—
SMILESCCCCCCCCCCCCc1ccccc1C(=O)O.S.[Ca]
InChIInChI=1S/C19H30O2.Ca.H2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21;;/h12-13,15-16H,2-11,14H2,1H3,(H,20,21);;1H2
InChIKeyFDCCGGLWYQYLLK-UHFFFAOYSA-N
MW364.61 g/mol
LogP5.58
Rot. Bonds12

About CID 159889030

CID 159889030 (PubChem CID 159889030) has the molecular formula C19H32CaO2S and a molecular weight of 364.61 g/mol.

Molecular Properties

Compound NameCID 159889030
PubChem CID159889030
Molecular FormulaC19H32CaO2S
Molecular Weight364.61 g/mol
Exact Mass364.17
IUPAC Name—
SMILESCCCCCCCCCCCCc1ccccc1C(=O)O.S.[Ca]
InChIInChI=1S/C19H30O2.Ca.H2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21;;/h12-13,15-16H,2-11,14H2,1H3,(H,20,21);;1H2
InChIKeyFDCCGGLWYQYLLK-UHFFFAOYSA-N
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159889030?
The IUPAC name of CID 159889030 (CID 159889030) is not available.
What is the SMILES notation for CID 159889030?
The canonical SMILES for CID 159889030 is CCCCCCCCCCCCc1ccccc1C(=O)O.S.[Ca].
What is the InChIKey of CID 159889030?
The InChIKey is FDCCGGLWYQYLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.Ca.H2S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21;;/h12-13,15-16H,2-11,14H2,1H3,(H,20,21);;1H2.
What are the key properties of CID 159889030?
CID 159889030 has a molecular weight of 364.61 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159889030 is sourced from PubChem (CID 159889030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).