2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid

C11H24NO5P — CID 58871412

IUPAC2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid
SMILESCCCCCC(C)(C)OC(=O)NCCP(=O)(O)O
InChIInChI=1S/C11H24NO5P/c1-4-5-6-7-11(2,3)17-10(13)12-8-9-18(14,15)16/h4-9H2,1-3H3,(H,12,13)(H2,14,15,16)
InChIKeyKHIPBYXAGSONHP-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.25
Rot. Bonds8

About 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid

2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid (PubChem CID 58871412) has the molecular formula C11H24NO5P and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid.

Molecular Properties

Compound Name2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid
PubChem CID58871412
Molecular FormulaC11H24NO5P
Molecular Weight281.29 g/mol
Exact Mass281.14
IUPAC Name2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid
SMILESCCCCCC(C)(C)OC(=O)NCCP(=O)(O)O
InChIInChI=1S/C11H24NO5P/c1-4-5-6-7-11(2,3)17-10(13)12-8-9-18(14,15)16/h4-9H2,1-3H3,(H,12,13)(H2,14,15,16)
InChIKeyKHIPBYXAGSONHP-UHFFFAOYSA-N
XLogP2.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-methylpentan-2-yl N-(3-hydroxypropyl)carbamate
CID 155665020
2-methylhexan-2-yl N-(2-oxoethyl)carbamate
CID 138646437
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
2-methylhexan-2-yl N-aminocarbamate
CID 163750703
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
ethane;2-methylbutan-2-yl N-nonylcarbamate;molecular hydrogen;propane
CID 144560369
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-(butanoylamino)ethylphosphonic acid
CID 88586980
phosphono N-butylcarbamate
CID 154142807
tert-butyl N-butylcarbamate;methane
CID 153346289
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
2-methyloctan-2-yl 2-bromoacetate
CID 166542416

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid?
The IUPAC name of 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid (CID 58871412) is 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid.
What is the SMILES notation for 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid?
The canonical SMILES for 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid is CCCCCC(C)(C)OC(=O)NCCP(=O)(O)O.
What is the InChIKey of 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid?
The InChIKey is KHIPBYXAGSONHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO5P/c1-4-5-6-7-11(2,3)17-10(13)12-8-9-18(14,15)16/h4-9H2,1-3H3,(H,12,13)(H2,14,15,16).
What are the key properties of 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid?
2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid has a molecular weight of 281.29 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid is sourced from PubChem (CID 58871412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).