bis(6-methylheptoxy)phosphoryl octadecanoate

C34H69O5P — CID 174694628

IUPACbis(6-methylheptoxy)phosphoryl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(OCCCCCC(C)C)OCCCCCC(C)C
InChIInChI=1S/C34H69O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-34(35)39-40(36,37-30-25-20-22-27-32(2)3)38-31-26-21-23-28-33(4)5/h32-33H,6-31H2,1-5H3
InChIKeyJXYXDYNXZWVVNH-UHFFFAOYSA-N
MW588.90 g/mol
LogP12.37
Rot. Bonds31

About bis(6-methylheptoxy)phosphoryl octadecanoate

bis(6-methylheptoxy)phosphoryl octadecanoate (PubChem CID 174694628) has the molecular formula C34H69O5P and a molecular weight of 588.90 g/mol. Its IUPAC name is bis(6-methylheptoxy)phosphoryl octadecanoate.

Molecular Properties

Compound Namebis(6-methylheptoxy)phosphoryl octadecanoate
PubChem CID174694628
Molecular FormulaC34H69O5P
Molecular Weight588.90 g/mol
Exact Mass588.49
IUPAC Namebis(6-methylheptoxy)phosphoryl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(OCCCCCC(C)C)OCCCCCC(C)C
InChIInChI=1S/C34H69O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-34(35)39-40(36,37-30-25-20-22-27-32(2)3)38-31-26-21-23-28-33(4)5/h32-33H,6-31H2,1-5H3
InChIKeyJXYXDYNXZWVVNH-UHFFFAOYSA-N
XLogP12.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.90
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptoxy)phosphoryl octadecanoate?
The IUPAC name of bis(6-methylheptoxy)phosphoryl octadecanoate (CID 174694628) is bis(6-methylheptoxy)phosphoryl octadecanoate.
What is the SMILES notation for bis(6-methylheptoxy)phosphoryl octadecanoate?
The canonical SMILES for bis(6-methylheptoxy)phosphoryl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OP(=O)(OCCCCCC(C)C)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptoxy)phosphoryl octadecanoate?
The InChIKey is JXYXDYNXZWVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-34(35)39-40(36,37-30-25-20-22-27-32(2)3)38-31-26-21-23-28-33(4)5/h32-33H,6-31H2,1-5H3.
What are the key properties of bis(6-methylheptoxy)phosphoryl octadecanoate?
bis(6-methylheptoxy)phosphoryl octadecanoate has a molecular weight of 588.90 g/mol, XLogP of 12.37, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptoxy)phosphoryl octadecanoate is sourced from PubChem (CID 174694628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).