methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate

C17H30O4 — CID 158882283

IUPACmethane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
SMILESC.C.C.CCCCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O4.3CH4/c1-3-4-5-10-18-14(16)12-8-6-11(7-9-12)13(15)17-2;;;/h6-9H,3-5,10H2,1-2H3;3*1H4
InChIKeyJDEDXKCSIWDSDP-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.73
Rot. Bonds6

About methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate

methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate (PubChem CID 158882283) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namemethane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
PubChem CID158882283
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
SMILESC.C.C.CCCCCOC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O4.3CH4/c1-3-4-5-10-18-14(16)12-8-6-11(7-9-12)13(15)17-2;;;/h6-9H,3-5,10H2,1-2H3;3*1H4
InChIKeyJDEDXKCSIWDSDP-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.73
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
icosyl 4-methoxybenzoate
CID 71438594
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325

Frequently Asked Questions

What is the IUPAC name of methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate?
The IUPAC name of methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate (CID 158882283) is methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate.
What is the SMILES notation for methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate?
The canonical SMILES for methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate is C.C.C.CCCCCOC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate?
The InChIKey is JDEDXKCSIWDSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.3CH4/c1-3-4-5-10-18-14(16)12-8-6-11(7-9-12)13(15)17-2;;;/h6-9H,3-5,10H2,1-2H3;3*1H4.
What are the key properties of methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate?
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate has a molecular weight of 298.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 158882283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).