methyl 2-methyl-4-pentoxy-6-propylbenzoate

C17H26O3 — CID 143015435

IUPACmethyl 2-methyl-4-pentoxy-6-propylbenzoate
SMILESCCCCCOc1cc(C)c(C(=O)OC)c(CCC)c1
InChIInChI=1S/C17H26O3/c1-5-7-8-10-20-15-11-13(3)16(17(18)19-4)14(12-15)9-6-2/h11-12H,5-10H2,1-4H3
InChIKeySGKRNJHFNOWBMO-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.30
Rot. Bonds8

About methyl 2-methyl-4-pentoxy-6-propylbenzoate

methyl 2-methyl-4-pentoxy-6-propylbenzoate (PubChem CID 143015435) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-methyl-4-pentoxy-6-propylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-pentoxy-6-propylbenzoate
PubChem CID143015435
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-methyl-4-pentoxy-6-propylbenzoate
SMILESCCCCCOc1cc(C)c(C(=O)OC)c(CCC)c1
InChIInChI=1S/C17H26O3/c1-5-7-8-10-20-15-11-13(3)16(17(18)19-4)14(12-15)9-6-2/h11-12H,5-10H2,1-4H3
InChIKeySGKRNJHFNOWBMO-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethoxy-2,6-dimethylbenzoate
CID 82552476
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
ethyl 2,4-dibutoxy-6-pentylbenzoate
CID 164835885
4-butoxy-2,6-diethylphenol;4-butoxy-2,6-dimethylphenol
CID 175396015
5-hexadecoxy-3-methoxycarbonyl-2-methylbenzoic acid
CID 67507592
methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
CID 171022992
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
3-ethyl-2-methoxycarbonyl-5-propoxybenzoic acid
CID 14207576
methyl 2-bromo-4,6-dibutoxybenzoate
CID 70859460
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-pentoxy-6-propylbenzoate?
The IUPAC name of methyl 2-methyl-4-pentoxy-6-propylbenzoate (CID 143015435) is methyl 2-methyl-4-pentoxy-6-propylbenzoate.
What is the SMILES notation for methyl 2-methyl-4-pentoxy-6-propylbenzoate?
The canonical SMILES for methyl 2-methyl-4-pentoxy-6-propylbenzoate is CCCCCOc1cc(C)c(C(=O)OC)c(CCC)c1.
What is the InChIKey of methyl 2-methyl-4-pentoxy-6-propylbenzoate?
The InChIKey is SGKRNJHFNOWBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-7-8-10-20-15-11-13(3)16(17(18)19-4)14(12-15)9-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 2-methyl-4-pentoxy-6-propylbenzoate?
methyl 2-methyl-4-pentoxy-6-propylbenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-pentoxy-6-propylbenzoate is sourced from PubChem (CID 143015435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).