sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate

C17H23NaO3 — CID 88684734

IUPACsodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate
SMILESCC(CCCc1ccccc1)CCCC1(C(=O)[O-])CO1.[Na+]
InChIInChI=1S/C17H24O3.Na/c1-14(7-5-11-15-9-3-2-4-10-15)8-6-12-17(13-20-17)16(18)19;/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyQNWLESSFDVECQY-UHFFFAOYSA-M
MW298.36 g/mol
LogP-0.66
Rot. Bonds9

About sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate

sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate (PubChem CID 88684734) has the molecular formula C17H23NaO3 and a molecular weight of 298.36 g/mol. Its IUPAC name is sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate
PubChem CID88684734
Molecular FormulaC17H23NaO3
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Namesodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate
SMILESCC(CCCc1ccccc1)CCCC1(C(=O)[O-])CO1.[Na+]
InChIInChI=1S/C17H24O3.Na/c1-14(7-5-11-15-9-3-2-4-10-15)8-6-12-17(13-20-17)16(18)19;/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyQNWLESSFDVECQY-UHFFFAOYSA-M
XLogP-0.66
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-phenylhexan-2-one
CID 59396975
2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid
CID 88730678
4-methyl-7-phenylheptan-2-ol
CID 64718783
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
N,3-dimethyl-6-phenylhexan-1-amine
CID 81012432
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
propyl 2-[3-(4-phenylbutoxy)propyl]oxirane-2-carboxylate
CID 54252816
3-phenylpropylazanium acetate
CID 67633985
5-methylheptylbenzene
CID 564254
5-phenyl-1-propan-2-yloxypentan-2-ol
CID 14984664
4-(4-methyl-5-phenylpentyl)phenol
CID 158681288
[(2R)-5-phenylpentan-2-yl]urea
CID 70818024

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate?
The IUPAC name of sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate (CID 88684734) is sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate.
What is the SMILES notation for sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate?
The canonical SMILES for sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate is CC(CCCc1ccccc1)CCCC1(C(=O)[O-])CO1.[Na+].
What is the InChIKey of sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate?
The InChIKey is QNWLESSFDVECQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24O3.Na/c1-14(7-5-11-15-9-3-2-4-10-15)8-6-12-17(13-20-17)16(18)19;/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate?
sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of -0.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methyl-7-phenylheptyl)oxirane-2-carboxylate is sourced from PubChem (CID 88684734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).