benzyl phenylmethoxy carbonate;dioctyltin

C31H48O4Sn — CID 87665827

IUPACbenzyl phenylmethoxy carbonate;dioctyltin
SMILESCCCCCCCC[Sn]CCCCCCCC.O=C(OCc1ccccc1)OOCc1ccccc1
InChIInChI=1S/C15H14O4.2C8H17.Sn/c16-15(17-11-13-7-3-1-4-8-13)19-18-12-14-9-5-2-6-10-14;2*1-3-5-7-8-6-4-2;/h1-10H,11-12H2;2*1,3-8H2,2H3;
InChIKeyXKXGQUUPWODADM-UHFFFAOYSA-N
MW603.43 g/mol
LogP9.72
Rot. Bonds19

About benzyl phenylmethoxy carbonate;dioctyltin

benzyl phenylmethoxy carbonate;dioctyltin (PubChem CID 87665827) has the molecular formula C31H48O4Sn and a molecular weight of 603.43 g/mol. Its IUPAC name is benzyl phenylmethoxy carbonate;dioctyltin.

Molecular Properties

Compound Namebenzyl phenylmethoxy carbonate;dioctyltin
PubChem CID87665827
Molecular FormulaC31H48O4Sn
Molecular Weight603.43 g/mol
Exact Mass604.26
IUPAC Namebenzyl phenylmethoxy carbonate;dioctyltin
SMILESCCCCCCCC[Sn]CCCCCCCC.O=C(OCc1ccccc1)OOCc1ccccc1
InChIInChI=1S/C15H14O4.2C8H17.Sn/c16-15(17-11-13-7-3-1-4-8-13)19-18-12-14-9-5-2-6-10-14;2*1-3-5-7-8-6-4-2;/h1-10H,11-12H2;2*1,3-8H2,2H3;
InChIKeyXKXGQUUPWODADM-UHFFFAOYSA-N
XLogP9.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.43
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl acetate;dodecane
CID 138609592
octyl-oxo-phenylmethoxycarbonyloxytin
CID 141184681
benzyl heptadecanoate
CID 522569
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
benzyl 2-hydroxydodecyl carbonate
CID 139815173
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-hydroxydecanoate
CID 139390218
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047

Frequently Asked Questions

What is the IUPAC name of benzyl phenylmethoxy carbonate;dioctyltin?
The IUPAC name of benzyl phenylmethoxy carbonate;dioctyltin (CID 87665827) is benzyl phenylmethoxy carbonate;dioctyltin.
What is the SMILES notation for benzyl phenylmethoxy carbonate;dioctyltin?
The canonical SMILES for benzyl phenylmethoxy carbonate;dioctyltin is CCCCCCCC[Sn]CCCCCCCC.O=C(OCc1ccccc1)OOCc1ccccc1.
What is the InChIKey of benzyl phenylmethoxy carbonate;dioctyltin?
The InChIKey is XKXGQUUPWODADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4.2C8H17.Sn/c16-15(17-11-13-7-3-1-4-8-13)19-18-12-14-9-5-2-6-10-14;2*1-3-5-7-8-6-4-2;/h1-10H,11-12H2;2*1,3-8H2,2H3;.
What are the key properties of benzyl phenylmethoxy carbonate;dioctyltin?
benzyl phenylmethoxy carbonate;dioctyltin has a molecular weight of 603.43 g/mol, XLogP of 9.72, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl phenylmethoxy carbonate;dioctyltin is sourced from PubChem (CID 87665827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).