[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid

C16H34Cl2O6P2 — CID 138393309

IUPAC[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid
SMILESCC(C)CCC[C@H](C)CCCC(C)CCOP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C16H34Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h13-15H,5-12H2,1-4H3,(H,22,23)(H2,19,20,21)/t14-,15?/m0/s1
InChIKeyOOWOWPPEZRNINH-MLCCFXAWSA-N
MW455.30 g/mol
LogP6.11
Rot. Bonds14

About [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid

[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid (PubChem CID 138393309) has the molecular formula C16H34Cl2O6P2 and a molecular weight of 455.30 g/mol. Its IUPAC name is [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid
PubChem CID138393309
Molecular FormulaC16H34Cl2O6P2
Molecular Weight455.30 g/mol
Exact Mass454.12
IUPAC Name[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid
SMILESCC(C)CCC[C@H](C)CCCC(C)CCOP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIInChI=1S/C16H34Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h13-15H,5-12H2,1-4H3,(H,22,23)(H2,19,20,21)/t14-,15?/m0/s1
InChIKeyOOWOWPPEZRNINH-MLCCFXAWSA-N
XLogP6.11
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
1-[ethyl(fluoro)phosphoryl]oxy-3,7-dimethyloctane
CID 574791
3-methylbutoxy(trifluoromethyl)phosphinic acid
CID 154237685
(2S,6S)-6,10-dimethylundecan-2-ol
CID 92938997
[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
CID 42607499
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
3,7-dimethyloctyl methanesulfonate
CID 77230634
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
1-methoxy-4,8-dimethylnonane
CID 90974533

Frequently Asked Questions

What is the IUPAC name of [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid?
The IUPAC name of [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid (CID 138393309) is [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid?
The canonical SMILES for [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid is CC(C)CCC[C@H](C)CCCC(C)CCOP(=O)(O)C(Cl)(Cl)P(=O)(O)O.
What is the InChIKey of [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid?
The InChIKey is OOWOWPPEZRNINH-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H34Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h13-15H,5-12H2,1-4H3,(H,22,23)(H2,19,20,21)/t14-,15?/m0/s1.
What are the key properties of [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid?
[dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid has a molecular weight of 455.30 g/mol, XLogP of 6.11, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro-[hydroxy-[(7S)-3,7,11-trimethyldodecoxy]phosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 138393309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).