(E)-2-propan-2-ylnon-4-enoate

C12H21O2- — CID 90471183

IUPAC(E)-2-propan-2-ylnon-4-enoate
SMILESCCCC/C=C/CC(C(=O)[O-])C(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1/b8-7+
InChIKeyZCECLCUTNXLMPZ-BQYQJAHWSA-M
MW197.30 g/mol
LogP2.14
Rot. Bonds7

About (E)-2-propan-2-ylnon-4-enoate

(E)-2-propan-2-ylnon-4-enoate (PubChem CID 90471183) has the molecular formula C12H21O2- and a molecular weight of 197.30 g/mol. Its IUPAC name is (E)-2-propan-2-ylnon-4-enoate.

Molecular Properties

Compound Name(E)-2-propan-2-ylnon-4-enoate
PubChem CID90471183
Molecular FormulaC12H21O2-
Molecular Weight197.30 g/mol
Exact Mass197.15
IUPAC Name(E)-2-propan-2-ylnon-4-enoate
SMILESCCCC/C=C/CC(C(=O)[O-])C(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1/b8-7+
InChIKeyZCECLCUTNXLMPZ-BQYQJAHWSA-M
XLogP2.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
CID 23175817
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate
CID 101275644
(E,2R)-non-4-en-2-ol
CID 131232400
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(4E,14E)-2-methylnonadeca-4,14-diene
CID 177270218
(E)-octadec-13-enoate
CID 19042742
icosa-5,15-dienoate
CID 57350570
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698

Frequently Asked Questions

What is the IUPAC name of (E)-2-propan-2-ylnon-4-enoate?
The IUPAC name of (E)-2-propan-2-ylnon-4-enoate (CID 90471183) is (E)-2-propan-2-ylnon-4-enoate.
What is the SMILES notation for (E)-2-propan-2-ylnon-4-enoate?
The canonical SMILES for (E)-2-propan-2-ylnon-4-enoate is CCCC/C=C/CC(C(=O)[O-])C(C)C.
What is the InChIKey of (E)-2-propan-2-ylnon-4-enoate?
The InChIKey is ZCECLCUTNXLMPZ-BQYQJAHWSA-M. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-9-11(10(2)3)12(13)14/h7-8,10-11H,4-6,9H2,1-3H3,(H,13,14)/p-1/b8-7+.
What are the key properties of (E)-2-propan-2-ylnon-4-enoate?
(E)-2-propan-2-ylnon-4-enoate has a molecular weight of 197.30 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propan-2-ylnon-4-enoate is sourced from PubChem (CID 90471183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).