(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid

C13H29O3P — CID 87389718

IUPAC(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid
SMILESCCC(CC)C(C)(C)C(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C13H29O3P/c1-8-10(9-2)13(6,7)11(12(3,4)5)17(14,15)16/h10-11H,8-9H2,1-7H3,(H2,14,15,16)
InChIKeyBSASAWKHARPWGJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.04
Rot. Bonds5

About (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid

(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid (PubChem CID 87389718) has the molecular formula C13H29O3P and a molecular weight of 264.35 g/mol. Its IUPAC name is (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid
PubChem CID87389718
Molecular FormulaC13H29O3P
Molecular Weight264.35 g/mol
Exact Mass264.19
IUPAC Name(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid
SMILESCCC(CC)C(C)(C)C(C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C13H29O3P/c1-8-10(9-2)13(6,7)11(12(3,4)5)17(14,15)16/h10-11H,8-9H2,1-7H3,(H2,14,15,16)
InChIKeyBSASAWKHARPWGJ-UHFFFAOYSA-N
XLogP4.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.04
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

[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid
CID 176908190
butan-2-yloxy(tert-butyl)phosphinic acid
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1-hydroxypropylphosphonic acid
CID 12625401
pentan-3-ylsulfanylmethylphosphonic acid
CID 57236728
[(1S)-1-aminopropyl]phosphonic acid
CID 6994862
ethylphosphonic acid;phosphoric acid
CID 87124135
ethylphosphonic acid;zirconium
CID 161117919
(3R)-2,2-dimethyl-3-(propan-2-ylsulfonylmethyl)pentane
CID 58573491
(3-hydroxy-2-methylhexan-2-yl)phosphonic acid
CID 174829705
(2-acetylsulfanyl-2-methyl-1-phosphonopropyl)phosphonic acid
CID 54313110
[2-(dimethylamino)-2-methylpropyl]phosphonic acid
CID 23422538
butane-1,2-diol;bis(ditert-butylphosphinic acid)
CID 87841531

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid?
The IUPAC name of (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid (CID 87389718) is (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid.
What is the SMILES notation for (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid?
The canonical SMILES for (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid is CCC(CC)C(C)(C)C(C(C)(C)C)P(=O)(O)O.
What is the InChIKey of (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid?
The InChIKey is BSASAWKHARPWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O3P/c1-8-10(9-2)13(6,7)11(12(3,4)5)17(14,15)16/h10-11H,8-9H2,1-7H3,(H2,14,15,16).
What are the key properties of (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid?
(5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid has a molecular weight of 264.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,2,4,4-tetramethylheptan-3-yl)phosphonic acid is sourced from PubChem (CID 87389718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).