2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate

C28H41ClO4 — CID 91721321

IUPAC2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C28H41ClO4/c1-3-4-5-6-7-8-9-10-11-12-15-20-32-27(30)24-16-13-14-17-25(24)28(31)33-23-18-19-26(29)22(2)21-23/h13-14,18-19,21,24-25H,3-12,15-17,20H2,1-2H3
InChIKeySKNFMLFECCEQPN-UHFFFAOYSA-N
MW477.09 g/mol
LogP7.99
Rot. Bonds15

About 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate

2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91721321) has the molecular formula C28H41ClO4 and a molecular weight of 477.09 g/mol. Its IUPAC name is 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91721321
Molecular FormulaC28H41ClO4
Molecular Weight477.09 g/mol
Exact Mass476.27
IUPAC Name2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C28H41ClO4/c1-3-4-5-6-7-8-9-10-11-12-15-20-32-27(30)24-16-13-14-17-25(24)28(31)33-23-18-19-26(29)22(2)21-23/h13-14,18-19,21,24-25H,3-12,15-17,20H2,1-2H3
InChIKeySKNFMLFECCEQPN-UHFFFAOYSA-N
XLogP7.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.09
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate (CID 91721321) is 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is SKNFMLFECCEQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClO4/c1-3-4-5-6-7-8-9-10-11-12-15-20-32-27(30)24-16-13-14-17-25(24)28(31)33-23-18-19-26(29)22(2)21-23/h13-14,18-19,21,24-25H,3-12,15-17,20H2,1-2H3.
What are the key properties of 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 477.09 g/mol, XLogP of 7.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-chloro-3-methylphenyl) 1-O-tridecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91721321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).