(3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate

C19H30O5 — CID 23223347

IUPAC(3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate
SMILESCCCCC(O)CC(CCC)C(=O)Oc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H30O5/c1-5-7-9-15(20)12-14(8-6-2)19(21)24-16-10-11-17(22-3)18(13-16)23-4/h10-11,13-15,20H,5-9,12H2,1-4H3
InChIKeyHFEAKHBFCXPGCA-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.97
Rot. Bonds11

About (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate

(3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate (PubChem CID 23223347) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate
PubChem CID23223347
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate
SMILESCCCCC(O)CC(CCC)C(=O)Oc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H30O5/c1-5-7-9-15(20)12-14(8-6-2)19(21)24-16-10-11-17(22-3)18(13-16)23-4/h10-11,13-15,20H,5-9,12H2,1-4H3
InChIKeyHFEAKHBFCXPGCA-UHFFFAOYSA-N
XLogP3.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 116574532
(3,4-dimethoxyphenyl) acetate
CID 593001
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
10-(3,4-dimethoxyphenyl)-9-hydroxydecan-5-one
CID 101095743
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
2-(aminomethyl)-1-(2,4-dimethoxyphenyl)pentan-1-one
CID 116574412
4-butoxy-3-methoxybenzamide
CID 47102628
butyl (3-hydroxy-4-methoxyphenyl) carbonate
CID 54183003
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate?
The IUPAC name of (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate (CID 23223347) is (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate.
What is the SMILES notation for (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate?
The canonical SMILES for (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate is CCCCC(O)CC(CCC)C(=O)Oc1ccc(OC)c(OC)c1.
What is the InChIKey of (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate?
The InChIKey is HFEAKHBFCXPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-7-9-15(20)12-14(8-6-2)19(21)24-16-10-11-17(22-3)18(13-16)23-4/h10-11,13-15,20H,5-9,12H2,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate?
(3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate has a molecular weight of 338.44 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate is sourced from PubChem (CID 23223347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).