(E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid

C13H24O3 — CID 134872684

IUPAC(E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid
SMILESCC(C)C/C=C/CC(OCC(C)C)C(=O)O
InChIInChI=1S/C13H24O3/c1-10(2)7-5-6-8-12(13(14)15)16-9-11(3)4/h5-6,10-12H,7-9H2,1-4H3,(H,14,15)/b6-5+
InChIKeyNIMQZEGLINTVPR-AATRIKPKSA-N
MW228.33 g/mol
LogP3.10
Rot. Bonds8

About (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid

(E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid (PubChem CID 134872684) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid.

Molecular Properties

Compound Name(E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid
PubChem CID134872684
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid
SMILESCC(C)C/C=C/CC(OCC(C)C)C(=O)O
InChIInChI=1S/C13H24O3/c1-10(2)7-5-6-8-12(13(14)15)16-9-11(3)4/h5-6,10-12H,7-9H2,1-4H3,(H,14,15)/b6-5+
InChIKeyNIMQZEGLINTVPR-AATRIKPKSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Icosabutate
CID 78210211
[(Z)-oct-5-enyl] 2-hydroxybutanoate
CID 71455451
[(E)-oct-3-enyl] 2-hydroxybutanoate
CID 71460897
[(E)-oct-5-enyl] 2-hydroxybutanoate
CID 71460898
[(Z)-oct-3-enyl] 2-hydroxybutanoate
CID 71462591
[(E)-oct-4-enyl] 2-hydroxybutanoate
CID 71462592
[(Z)-oct-4-enyl] 2-hydroxybutanoate
CID 71457233
[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-hydroxy-3-methylbutanoate
CID 162658906
(S)-2-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyloxy)butanoic acid
CID 49787412
3Z-Hexenyl 2R-hydroxy-3-methylbutyrate
CID 56936020
Ethyl 2-hydroxy-2-methylpent-4-enoate
CID 10909832
2-Hydroxy-2-(trifluoromethyl)-4-octenoic acid ethyl ester
CID 11550600

Frequently Asked Questions

What is the IUPAC name of (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid?
The IUPAC name of (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid (CID 134872684) is (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid.
What is the SMILES notation for (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid?
The canonical SMILES for (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid is CC(C)C/C=C/CC(OCC(C)C)C(=O)O.
What is the InChIKey of (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid?
The InChIKey is NIMQZEGLINTVPR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)7-5-6-8-12(13(14)15)16-9-11(3)4/h5-6,10-12H,7-9H2,1-4H3,(H,14,15)/b6-5+.
What are the key properties of (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid?
(E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid has a molecular weight of 228.33 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid is sourced from PubChem (CID 134872684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).