2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate

C19H30O4 — CID 54255494

IUPAC2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate
SMILESCCCCCC(C)(C)c1cc(C(=O)OCCO)cc(C)c1OC
InChIInChI=1S/C19H30O4/c1-6-7-8-9-19(3,4)16-13-15(18(21)23-11-10-20)12-14(2)17(16)22-5/h12-13,20H,6-11H2,1-5H3
InChIKeyQZTHUSYPFWCVNG-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.01
Rot. Bonds9

About 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate

2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate (PubChem CID 54255494) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate
PubChem CID54255494
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate
SMILESCCCCCC(C)(C)c1cc(C(=O)OCCO)cc(C)c1OC
InChIInChI=1S/C19H30O4/c1-6-7-8-9-19(3,4)16-13-15(18(21)23-11-10-20)12-14(2)17(16)22-5/h12-13,20H,6-11H2,1-5H3
InChIKeyQZTHUSYPFWCVNG-UHFFFAOYSA-N
XLogP4.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.01
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

hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
2-hydroxyethyl 4-chloro-3,5-dimethylbenzoate
CID 177306970
4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate
CID 10388072
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid
CID 54466436
2-hydroxyethyl 4-fluoro-3-methylbenzoate
CID 116862866
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate?
The IUPAC name of 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate (CID 54255494) is 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate?
The canonical SMILES for 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate is CCCCCC(C)(C)c1cc(C(=O)OCCO)cc(C)c1OC.
What is the InChIKey of 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate?
The InChIKey is QZTHUSYPFWCVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-7-8-9-19(3,4)16-13-15(18(21)23-11-10-20)12-14(2)17(16)22-5/h12-13,20H,6-11H2,1-5H3.
What are the key properties of 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate?
2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate has a molecular weight of 322.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate is sourced from PubChem (CID 54255494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).