7-methyloctyl 2-methoxy-6-propoxybenzoate

C20H32O4 — CID 118870387

IUPAC7-methyloctyl 2-methoxy-6-propoxybenzoate
SMILESCCCOc1cccc(OC)c1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C20H32O4/c1-5-14-23-18-13-10-12-17(22-4)19(18)20(21)24-15-9-7-6-8-11-16(2)3/h10,12-13,16H,5-9,11,14-15H2,1-4H3
InChIKeyLYRDRYYKCPZVSI-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.25
Rot. Bonds12

About 7-methyloctyl 2-methoxy-6-propoxybenzoate

7-methyloctyl 2-methoxy-6-propoxybenzoate (PubChem CID 118870387) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 7-methyloctyl 2-methoxy-6-propoxybenzoate.

Molecular Properties

Compound Name7-methyloctyl 2-methoxy-6-propoxybenzoate
PubChem CID118870387
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name7-methyloctyl 2-methoxy-6-propoxybenzoate
SMILESCCCOc1cccc(OC)c1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C20H32O4/c1-5-14-23-18-13-10-12-17(22-4)19(18)20(21)24-15-9-7-6-8-11-16(2)3/h10,12-13,16H,5-9,11,14-15H2,1-4H3
InChIKeyLYRDRYYKCPZVSI-UHFFFAOYSA-N
XLogP5.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
7-methyloctyl 2-methoxy-6-methylnaphthalene-1-carboxylate
CID 118875808
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
14-methylpentadecyl benzoate
CID 141181298
methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
CID 118870340
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 2-methoxy-6-propoxybenzoate?
The IUPAC name of 7-methyloctyl 2-methoxy-6-propoxybenzoate (CID 118870387) is 7-methyloctyl 2-methoxy-6-propoxybenzoate.
What is the SMILES notation for 7-methyloctyl 2-methoxy-6-propoxybenzoate?
The canonical SMILES for 7-methyloctyl 2-methoxy-6-propoxybenzoate is CCCOc1cccc(OC)c1C(=O)OCCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 2-methoxy-6-propoxybenzoate?
The InChIKey is LYRDRYYKCPZVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-14-23-18-13-10-12-17(22-4)19(18)20(21)24-15-9-7-6-8-11-16(2)3/h10,12-13,16H,5-9,11,14-15H2,1-4H3.
What are the key properties of 7-methyloctyl 2-methoxy-6-propoxybenzoate?
7-methyloctyl 2-methoxy-6-propoxybenzoate has a molecular weight of 336.47 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 2-methoxy-6-propoxybenzoate is sourced from PubChem (CID 118870387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).