disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate

C38H58F2Na2O7 — CID 160750882

IUPACdisodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate
SMILESC.CCCCCc1cc(CCCCC)c(F)c(CC(=O)O)c1.CCCCCc1cc(CCCCC)c(F)c(CC(=O)[O-])c1.O=CO[O-].[Na+].[Na+]
InChIInChI=1S/2C18H27FO2.CH2O3.CH4.2Na/c2*1-3-5-7-9-14-11-15(10-8-6-4-2)18(19)16(12-14)13-17(20)21;2-1-4-3;;;/h2*11-12H,3-10,13H2,1-2H3,(H,20,21);1,3H;1H4;;/q;;;;2*+1/p-2
InChIKeyABMVZFCNAWNFGV-UHFFFAOYSA-L
MW710.85 g/mol
LogP1.58
Rot. Bonds21

About disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate

disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate (PubChem CID 160750882) has the molecular formula C38H58F2Na2O7 and a molecular weight of 710.85 g/mol. Its IUPAC name is disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate.

Molecular Properties

Compound Namedisodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate
PubChem CID160750882
Molecular FormulaC38H58F2Na2O7
Molecular Weight710.85 g/mol
Exact Mass710.39
IUPAC Namedisodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate
SMILESC.CCCCCc1cc(CCCCC)c(F)c(CC(=O)O)c1.CCCCCc1cc(CCCCC)c(F)c(CC(=O)[O-])c1.O=CO[O-].[Na+].[Na+]
InChIInChI=1S/2C18H27FO2.CH2O3.CH4.2Na/c2*1-3-5-7-9-14-11-15(10-8-6-4-2)18(19)16(12-14)13-17(20)21;2-1-4-3;;;/h2*11-12H,3-10,13H2,1-2H3,(H,20,21);1,3H;1H4;;/q;;;;2*+1/p-2
InChIKeyABMVZFCNAWNFGV-UHFFFAOYSA-L
XLogP1.58
TPSA126.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.85
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3,5-dipentylbenzoic acid
CID 130263525
2-(3,5-dihexylphenyl)acetate
CID 140700736
2-(2-fluoro-3-pentylphenyl)acetic acid
CID 78325101
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
2,6-diethyl-4-pentylphenol
CID 66879488
2,4,6-triheptylphenol
CID 139692303
hydrogen carbonate;tris(2,4,6-trioctylphenyl)sulfanium
CID 160907403
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate?
The IUPAC name of disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate (CID 160750882) is disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate.
What is the SMILES notation for disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate?
The canonical SMILES for disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate is C.CCCCCc1cc(CCCCC)c(F)c(CC(=O)O)c1.CCCCCc1cc(CCCCC)c(F)c(CC(=O)[O-])c1.O=CO[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate?
The InChIKey is ABMVZFCNAWNFGV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H27FO2.CH2O3.CH4.2Na/c2*1-3-5-7-9-14-11-15(10-8-6-4-2)18(19)16(12-14)13-17(20)21;2-1-4-3;;;/h2*11-12H,3-10,13H2,1-2H3,(H,20,21);1,3H;1H4;;/q;;;;2*+1/p-2.
What are the key properties of disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate?
disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate has a molecular weight of 710.85 g/mol, XLogP of 1.58, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-fluoro-3,5-dipentylphenyl)acetate;2-(2-fluoro-3,5-dipentylphenyl)acetic acid;methane;oxido formate is sourced from PubChem (CID 160750882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).