3,7-dimethyloct-6-enyl 2-hydroxypropanoate

C13H24O3 — CID 15413263

IUPAC3,7-dimethyloct-6-enyl 2-hydroxypropanoate
SMILESCC(C)=CCCC(C)CCOC(=O)C(C)O
InChIInChI=1S/C13H24O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11-12,14H,5,7-9H2,1-4H3
InChIKeyYTDFICAIKNPZRO-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.68
Rot. Bonds7

About 3,7-dimethyloct-6-enyl 2-hydroxypropanoate

3,7-dimethyloct-6-enyl 2-hydroxypropanoate (PubChem CID 15413263) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-hydroxypropanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-hydroxypropanoate
PubChem CID15413263
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3,7-dimethyloct-6-enyl 2-hydroxypropanoate
SMILESCC(C)=CCCC(C)CCOC(=O)C(C)O
InChIInChI=1S/C13H24O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11-12,14H,5,7-9H2,1-4H3
InChIKeyYTDFICAIKNPZRO-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
CID 91731951
3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 21310250
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-hydroxypropanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-hydroxypropanoate (CID 15413263) is 3,7-dimethyloct-6-enyl 2-hydroxypropanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-hydroxypropanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-hydroxypropanoate is CC(C)=CCCC(C)CCOC(=O)C(C)O.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-hydroxypropanoate?
The InChIKey is YTDFICAIKNPZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(2)6-5-7-11(3)8-9-16-13(15)12(4)14/h6,11-12,14H,5,7-9H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-hydroxypropanoate?
3,7-dimethyloct-6-enyl 2-hydroxypropanoate 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 3,7-dimethyloct-6-enyl 2-hydroxypropanoate is sourced from PubChem (CID 15413263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).