2-methylpropyl 2,5-dimethylhex-5-enoate

C12H22O2 — CID 162502138

IUPAC2-methylpropyl 2,5-dimethylhex-5-enoate
SMILESC=C(C)CCC(C)C(=O)OCC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)6-7-11(5)12(13)14-8-10(3)4/h10-11H,1,6-8H2,2-5H3
InChIKeyQEPFNXITDCKBQA-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About 2-methylpropyl 2,5-dimethylhex-5-enoate

2-methylpropyl 2,5-dimethylhex-5-enoate (PubChem CID 162502138) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methylpropyl 2,5-dimethylhex-5-enoate.

Molecular Properties

Compound Name2-methylpropyl 2,5-dimethylhex-5-enoate
PubChem CID162502138
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methylpropyl 2,5-dimethylhex-5-enoate
SMILESC=C(C)CCC(C)C(=O)OCC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)6-7-11(5)12(13)14-8-10(3)4/h10-11H,1,6-8H2,2-5H3
InChIKeyQEPFNXITDCKBQA-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
6-methoxy-2,5-dimethylocta-1,6-diene
CID 123277577
2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
CID 87594188
2-methylpropyl 2-methylhex-4-enoate
CID 141352249
(2S)-2-methyl-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 10856553
2-methylpropyl acetate;hydrate
CID 86585368
2-methylpropyl N-methyl-N-(2-methylprop-2-enyl)carbamate
CID 162502181
ethyl 2-methyl-5-oxopentanoate
CID 57121376
2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate
CID 91200666
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,5-dimethylhex-5-enoate?
The IUPAC name of 2-methylpropyl 2,5-dimethylhex-5-enoate (CID 162502138) is 2-methylpropyl 2,5-dimethylhex-5-enoate.
What is the SMILES notation for 2-methylpropyl 2,5-dimethylhex-5-enoate?
The canonical SMILES for 2-methylpropyl 2,5-dimethylhex-5-enoate is C=C(C)CCC(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2,5-dimethylhex-5-enoate?
The InChIKey is QEPFNXITDCKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)6-7-11(5)12(13)14-8-10(3)4/h10-11H,1,6-8H2,2-5H3.
What are the key properties of 2-methylpropyl 2,5-dimethylhex-5-enoate?
2-methylpropyl 2,5-dimethylhex-5-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,5-dimethylhex-5-enoate is sourced from PubChem (CID 162502138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).