sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate

C15H23NaO3 — CID 74083694

IUPACsodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate
SMILESCC1=CCC(C=CCC(C)(O)CC(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C15H24O3.Na/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17;/h5-7,12,18H,8-10H2,1-4H3,(H,16,17);/q;+1/p-1
InChIKeyVTCVATKFSHPEJO-UHFFFAOYSA-M
MW274.34 g/mol
LogP-1.18
Rot. Bonds5

About sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate

sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate (PubChem CID 74083694) has the molecular formula C15H23NaO3 and a molecular weight of 274.34 g/mol. Its IUPAC name is sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate.

Molecular Properties

Compound Namesodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate
PubChem CID74083694
Molecular FormulaC15H23NaO3
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Namesodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate
SMILESCC1=CCC(C=CCC(C)(O)CC(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C15H24O3.Na/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17;/h5-7,12,18H,8-10H2,1-4H3,(H,16,17);/q;+1/p-1
InChIKeyVTCVATKFSHPEJO-UHFFFAOYSA-M
XLogP-1.18
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate?
The IUPAC name of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate (CID 74083694) is sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate.
What is the SMILES notation for sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate?
The canonical SMILES for sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate is CC1=CCC(C=CCC(C)(O)CC(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate?
The InChIKey is VTCVATKFSHPEJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O3.Na/c1-11-7-8-12(14(11,2)3)6-5-9-15(4,18)10-13(16)17;/h5-7,12,18H,8-10H2,1-4H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate?
sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate has a molecular weight of 274.34 g/mol, XLogP of -1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate is sourced from PubChem (CID 74083694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).