(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate

C17H26O3 — CID 174411625

IUPAC(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
SMILESCCC(O)CC(CC)(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H26O3/c1-5-15(18)12-17(6-2,13(3)4)20-16(19)14-10-8-7-9-11-14/h7-11,13,15,18H,5-6,12H2,1-4H3
InChIKeyUWJLMBNBGFPUHM-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.81
Rot. Bonds7

About (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate

(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate (PubChem CID 174411625) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate.

Molecular Properties

Compound Name(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
PubChem CID174411625
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
SMILESCCC(O)CC(CC)(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C17H26O3/c1-5-15(18)12-17(6-2,13(3)4)20-16(19)14-10-8-7-9-11-14/h7-11,13,15,18H,5-6,12H2,1-4H3
InChIKeyUWJLMBNBGFPUHM-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(3-benzoyloxy-2,3-dimethylpentyl) benzoate
CID 172864043
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol
CID 175571670
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
CID 19985357
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
bis(2,3-dihydroxypentan-3-yl) benzene-1,4-dicarboxylate
CID 68508851
1,2-dihydroxybutyl benzoate
CID 140652937

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate?
The IUPAC name of (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate (CID 174411625) is (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate.
What is the SMILES notation for (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate?
The canonical SMILES for (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate is CCC(O)CC(CC)(OC(=O)c1ccccc1)C(C)C.
What is the InChIKey of (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate?
The InChIKey is UWJLMBNBGFPUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-15(18)12-17(6-2,13(3)4)20-16(19)14-10-8-7-9-11-14/h7-11,13,15,18H,5-6,12H2,1-4H3.
What are the key properties of (3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate?
(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate has a molecular weight of 278.39 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-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate is sourced from PubChem (CID 174411625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).