(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate

C19H26O3 — CID 134880441

IUPAC(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate
SMILESCCCCCC(C#CC(O)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C19H26O3/c1-4-5-7-12-17(13-14-18(20)15(2)3)22-19(21)16-10-8-6-9-11-16/h6,8-11,15,17-18,20H,4-5,7,12H2,1-3H3
InChIKeyMAJMQQUIBSFESP-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.81
Rot. Bonds7

About (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate

(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate (PubChem CID 134880441) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate.

Molecular Properties

Compound Name(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate
PubChem CID134880441
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate
SMILESCCCCCC(C#CC(O)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C19H26O3/c1-4-5-7-12-17(13-14-18(20)15(2)3)22-19(21)16-10-8-6-9-11-16/h6,8-11,15,17-18,20H,4-5,7,12H2,1-3H3
InChIKeyMAJMQQUIBSFESP-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxydecyl benzoate
CID 54112556
[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate
CID 101165226
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
decan-4-yl benzoate
CID 13141769
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate?
The IUPAC name of (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate (CID 134880441) is (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate.
What is the SMILES notation for (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate?
The canonical SMILES for (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate is CCCCCC(C#CC(O)C(C)C)OC(=O)c1ccccc1.
What is the InChIKey of (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate?
The InChIKey is MAJMQQUIBSFESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-4-5-7-12-17(13-14-18(20)15(2)3)22-19(21)16-10-8-6-9-11-16/h6,8-11,15,17-18,20H,4-5,7,12H2,1-3H3.
What are the key properties of (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate?
(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate has a molecular weight of 302.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylundec-4-yn-6-yl) benzoate is sourced from PubChem (CID 134880441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).