CID 70581321

C27H46ClO6Sn — CID 70581321

IUPAC—
SMILESCl.O=C(CC[Sn](CCC(=O)OC1CCCCC1)CCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/3C9H15O2.ClH.Sn/c3*1-2-9(10)11-8-6-4-3-5-7-8;;/h3*8H,1-7H2;1H;
InChIKeyBHBWWRAPDXNUCM-UHFFFAOYSA-N
MW620.82 g/mol
LogP6.70
Rot. Bonds12

About CID 70581321

CID 70581321 (PubChem CID 70581321) has the molecular formula C27H46ClO6Sn and a molecular weight of 620.82 g/mol.

Molecular Properties

Compound NameCID 70581321
PubChem CID70581321
Molecular FormulaC27H46ClO6Sn
Molecular Weight620.82 g/mol
Exact Mass621.20
IUPAC Name—
SMILESCl.O=C(CC[Sn](CCC(=O)OC1CCCCC1)CCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/3C9H15O2.ClH.Sn/c3*1-2-9(10)11-8-6-4-3-5-7-8;;/h3*8H,1-7H2;1H;
InChIKeyBHBWWRAPDXNUCM-UHFFFAOYSA-N
XLogP6.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 171623648
potassium;cyclohexyl butanoate;hydride
CID 174359508
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
strontium;cyclohexyl butanoate;hydride
CID 173148532
cyclopentyl 3-cyclopentylpropanoate
CID 534685
cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498

Frequently Asked Questions

What is the IUPAC name of CID 70581321?
The IUPAC name of CID 70581321 (CID 70581321) is not available.
What is the SMILES notation for CID 70581321?
The canonical SMILES for CID 70581321 is Cl.O=C(CC[Sn](CCC(=O)OC1CCCCC1)CCC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of CID 70581321?
The InChIKey is BHBWWRAPDXNUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15O2.ClH.Sn/c3*1-2-9(10)11-8-6-4-3-5-7-8;;/h3*8H,1-7H2;1H;.
What are the key properties of CID 70581321?
CID 70581321 has a molecular weight of 620.82 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70581321 is sourced from PubChem (CID 70581321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).