ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate

C27H49O5P — CID 90960881

IUPACditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate
SMILESCCCCCCCOc1ccc(CCC(C)[C@@H](C)OP(=O)(OC(C)(C)C)OC(C)(C)C)cc1
InChIInChI=1S/C27H49O5P/c1-10-11-12-13-14-21-29-25-19-17-24(18-20-25)16-15-22(2)23(3)30-33(28,31-26(4,5)6)32-27(7,8)9/h17-20,22-23H,10-16,21H2,1-9H3/t22?,23-/m1/s1
InChIKeyUHCAFNZTNPJISJ-OZAIVSQSSA-N
MW484.66 g/mol
LogP8.75
Rot. Bonds15

About ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate

ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate (PubChem CID 90960881) has the molecular formula C27H49O5P and a molecular weight of 484.66 g/mol. Its IUPAC name is ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate.

Molecular Properties

Compound Nameditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate
PubChem CID90960881
Molecular FormulaC27H49O5P
Molecular Weight484.66 g/mol
Exact Mass484.33
IUPAC Nameditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate
SMILESCCCCCCCOc1ccc(CCC(C)[C@@H](C)OP(=O)(OC(C)(C)C)OC(C)(C)C)cc1
InChIInChI=1S/C27H49O5P/c1-10-11-12-13-14-21-29-25-19-17-24(18-20-25)16-15-22(2)23(3)30-33(28,31-26(4,5)6)32-27(7,8)9/h17-20,22-23H,10-16,21H2,1-9H3/t22?,23-/m1/s1
InChIKeyUHCAFNZTNPJISJ-OZAIVSQSSA-N
XLogP8.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 58.75
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'}

Analyze ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-heptoxyphenyl)-3-methylpentan-2-ol
CID 143147990
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
1-(4-butoxyphenyl)-4,4-dimethylpentan-3-ol
CID 82184926
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate?
The IUPAC name of ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate (CID 90960881) is ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate.
What is the SMILES notation for ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate?
The canonical SMILES for ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate is CCCCCCCOc1ccc(CCC(C)[C@@H](C)OP(=O)(OC(C)(C)C)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate?
The InChIKey is UHCAFNZTNPJISJ-OZAIVSQSSA-N. The full InChI is InChI=1S/C27H49O5P/c1-10-11-12-13-14-21-29-25-19-17-24(18-20-25)16-15-22(2)23(3)30-33(28,31-26(4,5)6)32-27(7,8)9/h17-20,22-23H,10-16,21H2,1-9H3/t22?,23-/m1/s1.
What are the key properties of ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate?
ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate has a molecular weight of 484.66 g/mol, XLogP of 8.75, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [(2R)-5-(4-heptoxyphenyl)-3-methylpentan-2-yl] phosphate is sourced from PubChem (CID 90960881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).