(8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate

C14H26O3 — CID 57226310

IUPAC(8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate
SMILESCC(=CCCCOC(=O)C(C)(C)C)CCCO
InChIInChI=1S/C14H26O3/c1-12(9-7-10-15)8-5-6-11-17-13(16)14(2,3)4/h8,15H,5-7,9-11H2,1-4H3
InChIKeyLWCYOLRVCSVVOW-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.07
Rot. Bonds7

About (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate

(8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate (PubChem CID 57226310) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate
PubChem CID57226310
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate
SMILESCC(=CCCCOC(=O)C(C)(C)C)CCCO
InChIInChI=1S/C14H26O3/c1-12(9-7-10-15)8-5-6-11-17-13(16)14(2,3)4/h8,15H,5-7,9-11H2,1-4H3
InChIKeyLWCYOLRVCSVVOW-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.07
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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Related Compounds

(Z)-3-(Hydroxymethyl)-7-methylocta-2,6-dien-1-yl acetate
CID 91751382
6-Methylhept-5-enyl acetate
CID 11321215
ethyl (E)-4-methylhept-4-enoate
CID 15088869
(3-hydroxy-2,2-dimethylpropyl) (Z,2S)-2-methyloct-3-enoate
CID 13547143
Acetic acid;dec-5-en-1-ol
CID 71341047
methyl (E)-8-hydroxyoct-3-enoate
CID 10080839
[(E)-6-hydroxy-3-methylhex-2-enyl] acetate
CID 10844919
Ethyl 5,9-dimethylundeca-4,8-dienoate
CID 142391154
Ethyl (E)-4-methylhex-4-enoate
CID 10888151
20-Hydroxy-4,8,13,17-tetramethyl-4,8,12,16-eicosatetraenoic acid
CID 129688989
9-Hydroxy-5-nonenoic acid ethyl ester
CID 129854630
(3-hydroxy-2,2-dimethylpropyl) (E,2S)-2-methyloct-3-enoate
CID 13547144

Frequently Asked Questions

What is the IUPAC name of (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate?
The IUPAC name of (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate (CID 57226310) is (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate?
The canonical SMILES for (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate is CC(=CCCCOC(=O)C(C)(C)C)CCCO.
What is the InChIKey of (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate?
The InChIKey is LWCYOLRVCSVVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-12(9-7-10-15)8-5-6-11-17-13(16)14(2,3)4/h8,15H,5-7,9-11H2,1-4H3.
What are the key properties of (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate?
(8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate has a molecular weight of 242.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hydroxy-5-methyloct-4-enyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 57226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).