CID 131879408

C30H60CaO4 — CID 131879408

IUPAC—
SMILESCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCC(=O)O.[Ca]
InChIInChI=1S/2C15H30O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2*2-14H2,1H3,(H,16,17);
InChIKeyWDNFNBFSFTZJFT-UHFFFAOYSA-N
MW524.88 g/mol
LogP9.94
Rot. Bonds26

About CID 131879408

CID 131879408 (PubChem CID 131879408) has the molecular formula C30H60CaO4 and a molecular weight of 524.88 g/mol.

Molecular Properties

Compound NameCID 131879408
PubChem CID131879408
Molecular FormulaC30H60CaO4
Molecular Weight524.88 g/mol
Exact Mass524.41
IUPAC Name—
SMILESCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCC(=O)O.[Ca]
InChIInChI=1S/2C15H30O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2*2-14H2,1H3,(H,16,17);
InChIKeyWDNFNBFSFTZJFT-UHFFFAOYSA-N
XLogP9.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 87085873
CID 87085873
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of CID 131879408?
The IUPAC name of CID 131879408 (CID 131879408) is not available.
What is the SMILES notation for CID 131879408?
The canonical SMILES for CID 131879408 is CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCC(=O)O.[Ca].
What is the InChIKey of CID 131879408?
The InChIKey is WDNFNBFSFTZJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H30O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2*2-14H2,1H3,(H,16,17);.
What are the key properties of CID 131879408?
CID 131879408 has a molecular weight of 524.88 g/mol, XLogP of 9.94, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131879408 is sourced from PubChem (CID 131879408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).