(5-butan-2-yl-6-methyloctyl)phosphonic acid

C13H29O3P — CID 174825181

IUPAC(5-butan-2-yl-6-methyloctyl)phosphonic acid
SMILESCCC(C)C(CCCCP(=O)(O)O)C(C)CC
InChIInChI=1S/C13H29O3P/c1-5-11(3)13(12(4)6-2)9-7-8-10-17(14,15)16/h11-13H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeySJJMDNMHOIUKKS-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.04
Rot. Bonds9

About (5-butan-2-yl-6-methyloctyl)phosphonic acid

(5-butan-2-yl-6-methyloctyl)phosphonic acid (PubChem CID 174825181) has the molecular formula C13H29O3P and a molecular weight of 264.35 g/mol. Its IUPAC name is (5-butan-2-yl-6-methyloctyl)phosphonic acid.

Molecular Properties

Compound Name(5-butan-2-yl-6-methyloctyl)phosphonic acid
PubChem CID174825181
Molecular FormulaC13H29O3P
Molecular Weight264.35 g/mol
Exact Mass264.19
IUPAC Name(5-butan-2-yl-6-methyloctyl)phosphonic acid
SMILESCCC(C)C(CCCCP(=O)(O)O)C(C)CC
InChIInChI=1S/C13H29O3P/c1-5-11(3)13(12(4)6-2)9-7-8-10-17(14,15)16/h11-13H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeySJJMDNMHOIUKKS-UHFFFAOYSA-N
XLogP4.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

11-sulfanyldodecylphosphonic acid
CID 171475657
5-phosphonopentylphosphonic acid
CID 2773804
hexylphosphonic acid;octylphosphonic acid
CID 155346901
azane;pentylphosphonic acid
CID 173073704
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid
CID 54204000
CID 86733794
CID 86733794
octadecylphosphonic acid;zirconium
CID 87308115
dodecylphosphonic acid;phosphoric acid
CID 88779225
3-aminoheptadecylphosphonic acid
CID 10125861
2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377

Frequently Asked Questions

What is the IUPAC name of (5-butan-2-yl-6-methyloctyl)phosphonic acid?
The IUPAC name of (5-butan-2-yl-6-methyloctyl)phosphonic acid (CID 174825181) is (5-butan-2-yl-6-methyloctyl)phosphonic acid.
What is the SMILES notation for (5-butan-2-yl-6-methyloctyl)phosphonic acid?
The canonical SMILES for (5-butan-2-yl-6-methyloctyl)phosphonic acid is CCC(C)C(CCCCP(=O)(O)O)C(C)CC.
What is the InChIKey of (5-butan-2-yl-6-methyloctyl)phosphonic acid?
The InChIKey is SJJMDNMHOIUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O3P/c1-5-11(3)13(12(4)6-2)9-7-8-10-17(14,15)16/h11-13H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of (5-butan-2-yl-6-methyloctyl)phosphonic acid?
(5-butan-2-yl-6-methyloctyl)phosphonic acid has a molecular weight of 264.35 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butan-2-yl-6-methyloctyl)phosphonic acid is sourced from PubChem (CID 174825181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).