dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene

C43H56O4 — CID 174870253

IUPACdioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene
SMILESCC1CCCc2c1ccc1c2ccc2ccccc21.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C19H18/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2-3,6-7,9-13H,4-5,8H2,1H3
InChIKeyWHSWNSAGGNDNBI-UHFFFAOYSA-N
MW636.92 g/mol
LogP12.15
Rot. Bonds16

About dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene

dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene (PubChem CID 174870253) has the molecular formula C43H56O4 and a molecular weight of 636.92 g/mol. Its IUPAC name is dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namedioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene
PubChem CID174870253
Molecular FormulaC43H56O4
Molecular Weight636.92 g/mol
Exact Mass636.42
IUPAC Namedioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene
SMILESCC1CCCc2c1ccc1c2ccc2ccccc21.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C24H38O4.C19H18/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2-3,6-7,9-13H,4-5,8H2,1H3
InChIKeyWHSWNSAGGNDNBI-UHFFFAOYSA-N
XLogP12.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
CID 174825649
benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174434035
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene?
The IUPAC name of dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene (CID 174870253) is dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene is CC1CCCc2c1ccc1c2ccc2ccccc21.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene?
The InChIKey is WHSWNSAGGNDNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C19H18/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;2-3,6-7,9-13H,4-5,8H2,1H3.
What are the key properties of dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene?
dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene has a molecular weight of 636.92 g/mol, XLogP of 12.15, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174870253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).