(E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid

C17H32O4 — CID 175805293

IUPAC(E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid
SMILESCCOC(/C=C/CCCCC(CC(C)C)C(=O)O)OCC
InChIInChI=1S/C17H32O4/c1-5-20-16(21-6-2)12-10-8-7-9-11-15(17(18)19)13-14(3)4/h10,12,14-16H,5-9,11,13H2,1-4H3,(H,18,19)/b12-10+
InChIKeyLPALASMUODXWLV-ZRDIBKRKSA-N
MW300.44 g/mol
LogP4.25
Rot. Bonds13

About (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid

(E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid (PubChem CID 175805293) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid.

Molecular Properties

Compound Name(E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid
PubChem CID175805293
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid
SMILESCCOC(/C=C/CCCCC(CC(C)C)C(=O)O)OCC
InChIInChI=1S/C17H32O4/c1-5-20-16(21-6-2)12-10-8-7-9-11-15(17(18)19)13-14(3)4/h10,12,14-16H,5-9,11,13H2,1-4H3,(H,18,19)/b12-10+
InChIKeyLPALASMUODXWLV-ZRDIBKRKSA-N
XLogP4.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
1,1-diethoxyundec-2-ene
CID 3018094
(E)-1,1-diethoxydec-2-ene
CID 6437222
12-methyl-2-tetradecylicos-13-enoic acid
CID 174214797
1,8,8-triethoxy-1-(1,8,8-triethoxyoct-2-enoxy)oct-2-ene
CID 162350652
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
[(E)-6,6-diethoxyhex-4-enyl]phosphane
CID 175489777
2-ethylnon-7-enoic acid
CID 143730555
6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid
CID 175272434
[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026

Frequently Asked Questions

What is the IUPAC name of (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid?
The IUPAC name of (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid (CID 175805293) is (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid.
What is the SMILES notation for (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid?
The canonical SMILES for (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid is CCOC(/C=C/CCCCC(CC(C)C)C(=O)O)OCC.
What is the InChIKey of (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid?
The InChIKey is LPALASMUODXWLV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-20-16(21-6-2)12-10-8-7-9-11-15(17(18)19)13-14(3)4/h10,12,14-16H,5-9,11,13H2,1-4H3,(H,18,19)/b12-10+.
What are the key properties of (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid?
(E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid has a molecular weight of 300.44 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9,9-diethoxy-2-(2-methylpropyl)non-7-enoic acid is sourced from PubChem (CID 175805293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).