bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate

C40H54O4 — CID 172795695

IUPACbis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate
SMILESCC(C)CCCCCCCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(CCCCCCCC(C)C)cc3)c2)cc1
InChIInChI=1S/C40H54O4/c1-31(2)16-11-7-5-9-13-18-33-22-26-37(27-23-33)43-39(41)35-20-15-21-36(30-35)40(42)44-38-28-24-34(25-29-38)19-14-10-6-8-12-17-32(3)4/h15,20-32H,5-14,16-19H2,1-4H3
InChIKeyQEBTWSBJDKRLBD-UHFFFAOYSA-N
MW598.87 g/mol
LogP11.20
Rot. Bonds20

About bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate

bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate (PubChem CID 172795695) has the molecular formula C40H54O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate
PubChem CID172795695
Molecular FormulaC40H54O4
Molecular Weight598.87 g/mol
Exact Mass598.40
IUPAC Namebis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate
SMILESCC(C)CCCCCCCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(CCCCCCCC(C)C)cc3)c2)cc1
InChIInChI=1S/C40H54O4/c1-31(2)16-11-7-5-9-13-18-33-22-26-37(27-23-33)43-39(41)35-20-15-21-36(30-35)40(42)44-38-28-24-34(25-29-38)19-14-10-6-8-12-17-32(3)4/h15,20-32H,5-14,16-19H2,1-4H3
InChIKeyQEBTWSBJDKRLBD-UHFFFAOYSA-N
XLogP11.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate
CID 141037858
3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737017
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
4-(6-methylheptyl)benzoic acid
CID 70349425
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
CID 54040841
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960

Frequently Asked Questions

What is the IUPAC name of bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate (CID 172795695) is bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate is CC(C)CCCCCCCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(CCCCCCCC(C)C)cc3)c2)cc1.
What is the InChIKey of bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate?
The InChIKey is QEBTWSBJDKRLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O4/c1-31(2)16-11-7-5-9-13-18-33-22-26-37(27-23-33)43-39(41)35-20-15-21-36(30-35)40(42)44-38-28-24-34(25-29-38)19-14-10-6-8-12-17-32(3)4/h15,20-32H,5-14,16-19H2,1-4H3.
What are the key properties of bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate?
bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate has a molecular weight of 598.87 g/mol, XLogP of 11.20, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 172795695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).