[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid

C17H37O3P — CID 176908190

IUPAC[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid
SMILESCCC(CC(CCCP(=O)(O)O)C(C)(C)CC)C(C)(C)C
InChIInChI=1S/C17H37O3P/c1-8-14(16(3,4)5)13-15(17(6,7)9-2)11-10-12-21(18,19)20/h14-15H,8-13H2,1-7H3,(H2,18,19,20)
InChIKeyLRFWPJQWYYHUID-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.46
Rot. Bonds9

About [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid

[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid (PubChem CID 176908190) has the molecular formula C17H37O3P and a molecular weight of 320.45 g/mol. Its IUPAC name is [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid.

Molecular Properties

Compound Name[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid
PubChem CID176908190
Molecular FormulaC17H37O3P
Molecular Weight320.45 g/mol
Exact Mass320.25
IUPAC Name[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid
SMILESCCC(CC(CCCP(=O)(O)O)C(C)(C)CC)C(C)(C)C
InChIInChI=1S/C17H37O3P/c1-8-14(16(3,4)5)13-15(17(6,7)9-2)11-10-12-21(18,19)20/h14-15H,8-13H2,1-7H3,(H2,18,19,20)
InChIKeyLRFWPJQWYYHUID-UHFFFAOYSA-N
XLogP5.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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butylphosphonic acid;neodymium
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3-ethyl-2,2-dimethylheptane
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[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid
CID 153445197
(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid
CID 87389718
potassium;butylphosphonic acid;hydride
CID 174388690
2,7-diethyl-8,8-dimethylnonanoic acid
CID 175153792
4-chlorooctylphosphonic acid
CID 87857502
(5-butan-2-yl-6-methyloctyl)phosphonic acid
CID 174825181
5-tert-butyl-3-ethyl-2,2-dimethylnonane;4-hydroxybenzoic acid
CID 70572176
(1-amino-4-phosphonobutyl)phosphonic acid
CID 11075308

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid?
The IUPAC name of [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid (CID 176908190) is [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid.
What is the SMILES notation for [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid?
The canonical SMILES for [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid is CCC(CC(CCCP(=O)(O)O)C(C)(C)CC)C(C)(C)C.
What is the InChIKey of [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid?
The InChIKey is LRFWPJQWYYHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O3P/c1-8-14(16(3,4)5)13-15(17(6,7)9-2)11-10-12-21(18,19)20/h14-15H,8-13H2,1-7H3,(H2,18,19,20).
What are the key properties of [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid?
[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid has a molecular weight of 320.45 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid is sourced from PubChem (CID 176908190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).