(5-ethyl-7-methyltridecan-6-yl)phosphonic acid

C16H35O3P — CID 18365575

IUPAC(5-ethyl-7-methyltridecan-6-yl)phosphonic acid
SMILESCCCCCCC(C)C(C(CC)CCCC)P(=O)(O)O
InChIInChI=1S/C16H35O3P/c1-5-8-10-11-12-14(4)16(20(17,18)19)15(7-3)13-9-6-2/h14-16H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyMEVMTGVNRWUGSK-UHFFFAOYSA-N
MW306.43 g/mol
LogP5.36
Rot. Bonds12

About (5-ethyl-7-methyltridecan-6-yl)phosphonic acid

(5-ethyl-7-methyltridecan-6-yl)phosphonic acid (PubChem CID 18365575) has the molecular formula C16H35O3P and a molecular weight of 306.43 g/mol. Its IUPAC name is (5-ethyl-7-methyltridecan-6-yl)phosphonic acid.

Molecular Properties

Compound Name(5-ethyl-7-methyltridecan-6-yl)phosphonic acid
PubChem CID18365575
Molecular FormulaC16H35O3P
Molecular Weight306.43 g/mol
Exact Mass306.23
IUPAC Name(5-ethyl-7-methyltridecan-6-yl)phosphonic acid
SMILESCCCCCCC(C)C(C(CC)CCCC)P(=O)(O)O
InChIInChI=1S/C16H35O3P/c1-5-8-10-11-12-14(4)16(20(17,18)19)15(7-3)13-9-6-2/h14-16H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyMEVMTGVNRWUGSK-UHFFFAOYSA-N
XLogP5.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.36
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

7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
5,6-diethyldodecane
CID 90761715
8-ethyl-7-methylhexadecane
CID 56974440
5-butyl-6-ethyldodecane
CID 529932
9,10-diethyloctadecane
CID 530164
11-butyl-12-methyldocosane
CID 151619606
9-butyl-10-methyloctadecane
CID 174796911
19-heptadecan-3-ylnonatriacontane
CID 57212477
6-ethyl-7-pentyltetradecane
CID 123140274
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-7-methyltridecan-6-yl)phosphonic acid?
The IUPAC name of (5-ethyl-7-methyltridecan-6-yl)phosphonic acid (CID 18365575) is (5-ethyl-7-methyltridecan-6-yl)phosphonic acid.
What is the SMILES notation for (5-ethyl-7-methyltridecan-6-yl)phosphonic acid?
The canonical SMILES for (5-ethyl-7-methyltridecan-6-yl)phosphonic acid is CCCCCCC(C)C(C(CC)CCCC)P(=O)(O)O.
What is the InChIKey of (5-ethyl-7-methyltridecan-6-yl)phosphonic acid?
The InChIKey is MEVMTGVNRWUGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O3P/c1-5-8-10-11-12-14(4)16(20(17,18)19)15(7-3)13-9-6-2/h14-16H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of (5-ethyl-7-methyltridecan-6-yl)phosphonic acid?
(5-ethyl-7-methyltridecan-6-yl)phosphonic acid has a molecular weight of 306.43 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-7-methyltridecan-6-yl)phosphonic acid is sourced from PubChem (CID 18365575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).