1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate

C24H36Cl2O4 — CID 91729008

IUPAC1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
SMILESCCCC(OC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl)C(C)C
InChIInChI=1S/C24H36Cl2O4/c1-4-11-22(18(2)3)30-24(28)13-10-8-6-5-7-9-12-23(27)29-17-19-16-20(25)14-15-21(19)26/h14-16,18,22H,4-13,17H2,1-3H3
InChIKeyZPMZTWOYEMTGKZ-UHFFFAOYSA-N
MW459.45 g/mol
LogP7.53
Rot. Bonds15

About 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate

1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate (PubChem CID 91729008) has the molecular formula C24H36Cl2O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate.

Molecular Properties

Compound Name1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
PubChem CID91729008
Molecular FormulaC24H36Cl2O4
Molecular Weight459.45 g/mol
Exact Mass458.20
IUPAC Name1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
SMILESCCCC(OC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl)C(C)C
InChIInChI=1S/C24H36Cl2O4/c1-4-11-22(18(2)3)30-24(28)13-10-8-6-5-7-9-12-23(27)29-17-19-16-20(25)14-15-21(19)26/h14-16,18,22H,4-13,17H2,1-3H3
InChIKeyZPMZTWOYEMTGKZ-UHFFFAOYSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 57.53
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

10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
1-O-[2-(4-chlorophenyl)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91715983
1-O-[(2-bromo-5-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91730110
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
1-O-[(4-bromo-2,6-difluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91733710
1-O-[2-(2-chlorophenoxy)ethyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91719159
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91724292

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate?
The IUPAC name of 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate (CID 91729008) is 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate.
What is the SMILES notation for 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate?
The canonical SMILES for 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate is CCCC(OC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl)C(C)C.
What is the InChIKey of 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate?
The InChIKey is ZPMZTWOYEMTGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Cl2O4/c1-4-11-22(18(2)3)30-24(28)13-10-8-6-5-7-9-12-23(27)29-17-19-16-20(25)14-15-21(19)26/h14-16,18,22H,4-13,17H2,1-3H3.
What are the key properties of 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate?
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate has a molecular weight of 459.45 g/mol, XLogP of 7.53, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate is sourced from PubChem (CID 91729008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).