6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate

C18H32O4-2 — CID 167615022

IUPAC6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate
SMILESC=C([O-])C(C)(C)CCCCOCC(C)CCC(C)(C)C(=O)[O-]
InChIInChI=1S/C18H34O4/c1-14(9-11-18(5,6)16(20)21)13-22-12-8-7-10-17(3,4)15(2)19/h14,19H,2,7-13H2,1,3-6H3,(H,20,21)/p-2
InChIKeyLPSJHOGVGLVQFK-UHFFFAOYSA-L
MW312.45 g/mol
LogP2.27
Rot. Bonds12

About 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate

6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate (PubChem CID 167615022) has the molecular formula C18H32O4-2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate
PubChem CID167615022
Molecular FormulaC18H32O4-2
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate
SMILESC=C([O-])C(C)(C)CCCCOCC(C)CCC(C)(C)C(=O)[O-]
InChIInChI=1S/C18H34O4/c1-14(9-11-18(5,6)16(20)21)13-22-12-8-7-10-17(3,4)15(2)19/h14,19H,2,7-13H2,1,3-6H3,(H,20,21)/p-2
InChIKeyLPSJHOGVGLVQFK-UHFFFAOYSA-L
XLogP2.27
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

6-(5-carboxylato-5-methylhexoxy)-2,2-dimethylhexanoate
CID 140886143
2,2-dimethyl-6-(2-methylpentoxy)hexanoic acid
CID 106714417
calcium;6-(5-carboxy-5-methylhexoxy)-2,2-dimethylhexanoate;methane
CID 158008007
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
copper(1+);2,2-dimethylheptanoate
CID 159491834
2-methyl-2-(methylamino)-6-(2-methylpentoxy)hexan-1-ol
CID 103286070
6-(6-chloro-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl chloride
CID 87462596
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
2-methyl-2-(methylamino)-5-(2-methylpentoxy)pentanamide
CID 103284845
2-methyl-6-(2-methylpentoxy)-2-(propan-2-ylamino)hexan-1-ol
CID 103286053
2-(ethylamino)-2-methyl-6-(2-methylpentoxy)hexanenitrile
CID 103284800
2-methyl-6-(2-methylpentoxy)-2-(propan-2-ylamino)hexanenitrile
CID 103284790

Frequently Asked Questions

What is the IUPAC name of 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate?
The IUPAC name of 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate (CID 167615022) is 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate.
What is the SMILES notation for 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate?
The canonical SMILES for 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate is C=C([O-])C(C)(C)CCCCOCC(C)CCC(C)(C)C(=O)[O-].
What is the InChIKey of 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate?
The InChIKey is LPSJHOGVGLVQFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34O4/c1-14(9-11-18(5,6)16(20)21)13-22-12-8-7-10-17(3,4)15(2)19/h14,19H,2,7-13H2,1,3-6H3,(H,20,21)/p-2.
What are the key properties of 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate?
6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate has a molecular weight of 312.45 g/mol, XLogP of 2.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethyl-6-oxidohept-6-enoxy)-2,2,5-trimethylhexanoate is sourced from PubChem (CID 167615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).