methane;pentyl 3-methoxybenzoate

C14H22O3 — CID 175424879

IUPACmethane;pentyl 3-methoxybenzoate
SMILESC.CCCCCOC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18O3.CH4/c1-3-4-5-9-16-13(14)11-7-6-8-12(10-11)15-2;/h6-8,10H,3-5,9H2,1-2H3;1H4
InChIKeyLRXGWQFRODFBAT-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.68
Rot. Bonds6

About methane;pentyl 3-methoxybenzoate

methane;pentyl 3-methoxybenzoate (PubChem CID 175424879) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methane;pentyl 3-methoxybenzoate.

Molecular Properties

Compound Namemethane;pentyl 3-methoxybenzoate
PubChem CID175424879
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethane;pentyl 3-methoxybenzoate
SMILESC.CCCCCOC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18O3.CH4/c1-3-4-5-9-16-13(14)11-7-6-8-12(10-11)15-2;/h6-8,10H,3-5,9H2,1-2H3;1H4
InChIKeyLRXGWQFRODFBAT-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.68
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

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
heptadecyl 3-methylbenzoate
CID 530478
tetradecyl 3-aminobenzoate
CID 139931873
2-(3-dodecoxycarbonylphenoxy)butanoic acid
CID 20559615

Frequently Asked Questions

What is the IUPAC name of methane;pentyl 3-methoxybenzoate?
The IUPAC name of methane;pentyl 3-methoxybenzoate (CID 175424879) is methane;pentyl 3-methoxybenzoate.
What is the SMILES notation for methane;pentyl 3-methoxybenzoate?
The canonical SMILES for methane;pentyl 3-methoxybenzoate is C.CCCCCOC(=O)c1cccc(OC)c1.
What is the InChIKey of methane;pentyl 3-methoxybenzoate?
The InChIKey is LRXGWQFRODFBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.CH4/c1-3-4-5-9-16-13(14)11-7-6-8-12(10-11)15-2;/h6-8,10H,3-5,9H2,1-2H3;1H4.
What are the key properties of methane;pentyl 3-methoxybenzoate?
methane;pentyl 3-methoxybenzoate has a molecular weight of 238.33 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;pentyl 3-methoxybenzoate is sourced from PubChem (CID 175424879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).