dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene

C29H51O6P — CID 91525194

IUPACdioctyl propanedioate;2-methylpropane;phosphorosooxybenzene
SMILESCC(C)C.CCCCCCCCOC(=O)CC(=O)OCCCCCCCC.O=POc1ccccc1
InChIInChI=1S/C19H36O4.C6H5O2P.C4H10/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2;7-9-8-6-4-2-1-3-5-6;1-4(2)3/h3-17H2,1-2H3;1-5H;4H,1-3H3
InChIKeyYWRZJWDKMQFLSI-UHFFFAOYSA-N
MW526.70 g/mol
LogP9.12
Rot. Bonds18

About dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene

dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene (PubChem CID 91525194) has the molecular formula C29H51O6P and a molecular weight of 526.70 g/mol. Its IUPAC name is dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene.

Molecular Properties

Compound Namedioctyl propanedioate;2-methylpropane;phosphorosooxybenzene
PubChem CID91525194
Molecular FormulaC29H51O6P
Molecular Weight526.70 g/mol
Exact Mass526.34
IUPAC Namedioctyl propanedioate;2-methylpropane;phosphorosooxybenzene
SMILESCC(C)C.CCCCCCCCOC(=O)CC(=O)OCCCCCCCC.O=POc1ccccc1
InChIInChI=1S/C19H36O4.C6H5O2P.C4H10/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2;7-9-8-6-4-2-1-3-5-6;1-4(2)3/h3-17H2,1-2H3;1-5H;4H,1-3H3
InChIKeyYWRZJWDKMQFLSI-UHFFFAOYSA-N
XLogP9.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

pentyl N-phenoxycarbamate
CID 175308591
butane;phosphorosooxybenzene
CID 69253491
dioctyl propanedioate;titanium
CID 174779164
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
octyl 3-(benzylamino)butanoate
CID 69218907
heptyl 2-anilinoacetate
CID 61302862
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699

Frequently Asked Questions

What is the IUPAC name of dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene?
The IUPAC name of dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene (CID 91525194) is dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene.
What is the SMILES notation for dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene?
The canonical SMILES for dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene is CC(C)C.CCCCCCCCOC(=O)CC(=O)OCCCCCCCC.O=POc1ccccc1.
What is the InChIKey of dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene?
The InChIKey is YWRZJWDKMQFLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.C6H5O2P.C4H10/c1-3-5-7-9-11-13-15-22-18(20)17-19(21)23-16-14-12-10-8-6-4-2;7-9-8-6-4-2-1-3-5-6;1-4(2)3/h3-17H2,1-2H3;1-5H;4H,1-3H3.
What are the key properties of dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene?
dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene has a molecular weight of 526.70 g/mol, XLogP of 9.12, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene is sourced from PubChem (CID 91525194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).