sodium;methane;2-(3-pentylphenyl)acetate

C14H21NaO2 — CID 157213915

IUPACsodium;methane;2-(3-pentylphenyl)acetate
SMILESC.CCCCCc1cccc(CC(=O)[O-])c1.[Na+]
InChIInChI=1S/C13H18O2.CH4.Na/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15;;/h5,7-9H,2-4,6,10H2,1H3,(H,14,15);1H4;/q;;+1/p-1
InChIKeyRKVFNDLHSBFWLI-UHFFFAOYSA-M
MW244.31 g/mol
LogP-0.65
Rot. Bonds6

About sodium;methane;2-(3-pentylphenyl)acetate

sodium;methane;2-(3-pentylphenyl)acetate (PubChem CID 157213915) has the molecular formula C14H21NaO2 and a molecular weight of 244.31 g/mol. Its IUPAC name is sodium;methane;2-(3-pentylphenyl)acetate.

Molecular Properties

Compound Namesodium;methane;2-(3-pentylphenyl)acetate
PubChem CID157213915
Molecular FormulaC14H21NaO2
Molecular Weight244.31 g/mol
Exact Mass244.14
IUPAC Namesodium;methane;2-(3-pentylphenyl)acetate
SMILESC.CCCCCc1cccc(CC(=O)[O-])c1.[Na+]
InChIInChI=1S/C13H18O2.CH4.Na/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15;;/h5,7-9H,2-4,6,10H2,1H3,(H,14,15);1H4;/q;;+1/p-1
InChIKeyRKVFNDLHSBFWLI-UHFFFAOYSA-M
XLogP-0.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 3-pentylbenzoate
CID 169082106
2-(3,5-dihexylphenyl)acetate
CID 140700736
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
3-octylbenzoate
CID 140615261
1,3-di(tetradecyl)benzene
CID 91053224
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
2-(3-pentylphenyl)ethanol
CID 163236984
lithium 3-butylbenzoate
CID 101299949
1-(iodomethyl)-3-pentylbenzene
CID 89328512
sodium 4-decylbenzoate
CID 68743346
carbonic acid;pentylbenzene
CID 157127683
disodium;4-octylphthalate
CID 101286981

Frequently Asked Questions

What is the IUPAC name of sodium;methane;2-(3-pentylphenyl)acetate?
The IUPAC name of sodium;methane;2-(3-pentylphenyl)acetate (CID 157213915) is sodium;methane;2-(3-pentylphenyl)acetate.
What is the SMILES notation for sodium;methane;2-(3-pentylphenyl)acetate?
The canonical SMILES for sodium;methane;2-(3-pentylphenyl)acetate is C.CCCCCc1cccc(CC(=O)[O-])c1.[Na+].
What is the InChIKey of sodium;methane;2-(3-pentylphenyl)acetate?
The InChIKey is RKVFNDLHSBFWLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O2.CH4.Na/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15;;/h5,7-9H,2-4,6,10H2,1H3,(H,14,15);1H4;/q;;+1/p-1.
What are the key properties of sodium;methane;2-(3-pentylphenyl)acetate?
sodium;methane;2-(3-pentylphenyl)acetate has a molecular weight of 244.31 g/mol, XLogP of -0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methane;2-(3-pentylphenyl)acetate is sourced from PubChem (CID 157213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).