(3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate

C19H30O4 — CID 24890752

IUPAC(3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate
SMILESCCOc1cc(COC(=O)CCCCCC(C)CC)ccc1O
InChIInChI=1S/C19H30O4/c1-4-15(3)9-7-6-8-10-19(21)23-14-16-11-12-17(20)18(13-16)22-5-2/h11-13,15,20H,4-10,14H2,1-3H3
InChIKeyPAXWSYONWTUTLJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.83
Rot. Bonds11

About (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate

(3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate (PubChem CID 24890752) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate.

Molecular Properties

Compound Name(3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate
PubChem CID24890752
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate
SMILESCCOc1cc(COC(=O)CCCCCC(C)CC)ccc1O
InChIInChI=1S/C19H30O4/c1-4-15(3)9-7-6-8-10-19(21)23-14-16-11-12-17(20)18(13-16)22-5-2/h11-13,15,20H,4-10,14H2,1-3H3
InChIKeyPAXWSYONWTUTLJ-UHFFFAOYSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methoxyphenyl)methyl 10-methylundecanoate
CID 68603374
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
(4-ethoxy-3-methoxyphenyl)methyl hexanoate
CID 78841902
benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 129308074
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 45094126
8-methyldecanoyl 8-methyldecanoate
CID 175714678
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate?
The IUPAC name of (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate (CID 24890752) is (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate.
What is the SMILES notation for (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate?
The canonical SMILES for (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate is CCOc1cc(COC(=O)CCCCCC(C)CC)ccc1O.
What is the InChIKey of (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate?
The InChIKey is PAXWSYONWTUTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-4-15(3)9-7-6-8-10-19(21)23-14-16-11-12-17(20)18(13-16)22-5-2/h11-13,15,20H,4-10,14H2,1-3H3.
What are the key properties of (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate?
(3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate has a molecular weight of 322.45 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-hydroxyphenyl)methyl 7-methylnonanoate is sourced from PubChem (CID 24890752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).