butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate

C13H24O3 — CID 89359740

IUPACbutyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate
SMILESCC/C=C(\C)[C@H](O)C(C)C(=O)OCCCC
InChIInChI=1S/C13H24O3/c1-5-7-9-16-13(15)11(4)12(14)10(3)8-6-2/h8,11-12,14H,5-7,9H2,1-4H3/b10-8+/t11?,12-/m0/s1
InChIKeyNIDLSPOQUOBCMG-ARCOSFKQSA-N
MW228.33 g/mol
LogP2.68
Rot. Bonds7

About butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate

butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate (PubChem CID 89359740) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate.

Molecular Properties

Compound Namebutyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate
PubChem CID89359740
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namebutyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate
SMILESCC/C=C(\C)[C@H](O)C(C)C(=O)OCCCC
InChIInChI=1S/C13H24O3/c1-5-7-9-16-13(15)11(4)12(14)10(3)8-6-2/h8,11-12,14H,5-7,9H2,1-4H3/b10-8+/t11?,12-/m0/s1
InChIKeyNIDLSPOQUOBCMG-ARCOSFKQSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate?
The IUPAC name of butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate (CID 89359740) is butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate.
What is the SMILES notation for butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate?
The canonical SMILES for butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate is CC/C=C(\C)[C@H](O)C(C)C(=O)OCCCC.
What is the InChIKey of butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate?
The InChIKey is NIDLSPOQUOBCMG-ARCOSFKQSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-7-9-16-13(15)11(4)12(14)10(3)8-6-2/h8,11-12,14H,5-7,9H2,1-4H3/b10-8+/t11?,12-/m0/s1.
What are the key properties of butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate?
butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E,3R)-3-hydroxy-2,4-dimethylhept-4-enoate is sourced from PubChem (CID 89359740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).