3,7-dimethyloctyl 4-hydroxybenzoate

C17H26O3 — CID 139634402

IUPAC3,7-dimethyloctyl 4-hydroxybenzoate
SMILESCC(C)CCCC(C)CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H26O3/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h7-10,13-14,18H,4-6,11-12H2,1-3H3
InChIKeyQYYWCXXNBKZDAH-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.40
Rot. Bonds8

About 3,7-dimethyloctyl 4-hydroxybenzoate

3,7-dimethyloctyl 4-hydroxybenzoate (PubChem CID 139634402) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3,7-dimethyloctyl 4-hydroxybenzoate.

Molecular Properties

Compound Name3,7-dimethyloctyl 4-hydroxybenzoate
PubChem CID139634402
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3,7-dimethyloctyl 4-hydroxybenzoate
SMILESCC(C)CCCC(C)CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H26O3/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h7-10,13-14,18H,4-6,11-12H2,1-3H3
InChIKeyQYYWCXXNBKZDAH-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl 4-hydroxybenzoate?
The IUPAC name of 3,7-dimethyloctyl 4-hydroxybenzoate (CID 139634402) is 3,7-dimethyloctyl 4-hydroxybenzoate.
What is the SMILES notation for 3,7-dimethyloctyl 4-hydroxybenzoate?
The canonical SMILES for 3,7-dimethyloctyl 4-hydroxybenzoate is CC(C)CCCC(C)CCOC(=O)c1ccc(O)cc1.
What is the InChIKey of 3,7-dimethyloctyl 4-hydroxybenzoate?
The InChIKey is QYYWCXXNBKZDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)5-4-6-14(3)11-12-20-17(19)15-7-9-16(18)10-8-15/h7-10,13-14,18H,4-6,11-12H2,1-3H3.
What are the key properties of 3,7-dimethyloctyl 4-hydroxybenzoate?
3,7-dimethyloctyl 4-hydroxybenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl 4-hydroxybenzoate is sourced from PubChem (CID 139634402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).