(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate

C13H24O4 — CID 89091473

IUPAC(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC(CCC(C)O)CC(C)C
InChIInChI=1S/C13H24O4/c1-9(2)7-12(6-5-11(4)15)17-13(16)10(3)8-14/h9,11-12,14-15H,3,5-8H2,1-2,4H3
InChIKeyFKRLGFVCDZRBQF-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.65
Rot. Bonds8

About (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate

(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate (PubChem CID 89091473) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate
PubChem CID89091473
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC(CCC(C)O)CC(C)C
InChIInChI=1S/C13H24O4/c1-9(2)7-12(6-5-11(4)15)17-13(16)10(3)8-14/h9,11-12,14-15H,3,5-8H2,1-2,4H3
InChIKeyFKRLGFVCDZRBQF-UHFFFAOYSA-N
XLogP1.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610
methyl 5-hydroxy-2-methylidenehexanoate
CID 57168869
6-(2,7-dimethyloctan-4-yloxy)-2,5,6-trioxohexanoic acid
CID 90417667
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
1-aminopropyl 2-(hydroxymethyl)prop-2-enoate
CID 141415033
2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 87346711
1-hydroxyethyl 4-methyl-2-methylidenepentanoate
CID 175422491
ethane;hexane-2,5-diol
CID 143963822
ethane;5-methylhexan-2-ol
CID 144624886
2-(hydroxymethyl)prop-2-eneperoxoic acid
CID 174828183
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate (CID 89091473) is (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC(CCC(C)O)CC(C)C.
What is the InChIKey of (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is FKRLGFVCDZRBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(2)7-12(6-5-11(4)15)17-13(16)10(3)8-14/h9,11-12,14-15H,3,5-8H2,1-2,4H3.
What are the key properties of (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate?
(7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 244.33 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-methyloctan-4-yl) 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 89091473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).