dimethyl 5-decylbenzene-1,3-dicarboxylate

C20H30O4 — CID 90349980

IUPACdimethyl 5-decylbenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-11-12-16-13-17(19(21)23-2)15-18(14-16)20(22)24-3/h13-15H,4-12H2,1-3H3
InChIKeyLBXVFEHCKARAGD-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.94
Rot. Bonds11

About dimethyl 5-decylbenzene-1,3-dicarboxylate

dimethyl 5-decylbenzene-1,3-dicarboxylate (PubChem CID 90349980) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is dimethyl 5-decylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-decylbenzene-1,3-dicarboxylate
PubChem CID90349980
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namedimethyl 5-decylbenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-11-12-16-13-17(19(21)23-2)15-18(14-16)20(22)24-3/h13-15H,4-12H2,1-3H3
InChIKeyLBXVFEHCKARAGD-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.94
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

methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 3-(1-methoxyethenyl)-5-propylbenzoate
CID 142037167
3,5-dihexylbenzoic acid
CID 141246135
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-decylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-decylbenzene-1,3-dicarboxylate (CID 90349980) is dimethyl 5-decylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-decylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-decylbenzene-1,3-dicarboxylate is CCCCCCCCCCc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-decylbenzene-1,3-dicarboxylate?
The InChIKey is LBXVFEHCKARAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-11-12-16-13-17(19(21)23-2)15-18(14-16)20(22)24-3/h13-15H,4-12H2,1-3H3.
What are the key properties of dimethyl 5-decylbenzene-1,3-dicarboxylate?
dimethyl 5-decylbenzene-1,3-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-decylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 90349980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).