1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate

C43H78O8 — CID 152692056

IUPAC1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
SMILESCCCCCCCCCOC(=O)C1CC(C(=O)OCCCCCC(C)C)C(C(=O)OCCCCCC(C)C)CC1C(=O)OCCCCCC(C)C
InChIInChI=1S/C43H78O8/c1-8-9-10-11-12-13-20-27-48-40(44)36-31-38(42(46)50-29-22-15-18-25-34(4)5)39(43(47)51-30-23-16-19-26-35(6)7)32-37(36)41(45)49-28-21-14-17-24-33(2)3/h33-39H,8-32H2,1-7H3
InChIKeyZPTVKTFPPJTQRK-UHFFFAOYSA-N
MW723.09 g/mol
LogP10.82
Rot. Bonds30

About 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate

1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate (PubChem CID 152692056) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
PubChem CID152692056
Molecular FormulaC43H78O8
Molecular Weight723.09 g/mol
Exact Mass722.57
IUPAC Name1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
SMILESCCCCCCCCCOC(=O)C1CC(C(=O)OCCCCCC(C)C)C(C(=O)OCCCCCC(C)C)CC1C(=O)OCCCCCC(C)C
InChIInChI=1S/C43H78O8/c1-8-9-10-11-12-13-20-27-48-40(44)36-31-38(42(46)50-29-22-15-18-25-34(4)5)39(43(47)51-30-23-16-19-26-35(6)7)32-37(36)41(45)49-28-21-14-17-24-33(2)3/h33-39H,8-32H2,1-7H3
InChIKeyZPTVKTFPPJTQRK-UHFFFAOYSA-N
XLogP10.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.09
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate with MolForge

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Related Compounds

2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate?
The IUPAC name of 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate (CID 152692056) is 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate?
The canonical SMILES for 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate is CCCCCCCCCOC(=O)C1CC(C(=O)OCCCCCC(C)C)C(C(=O)OCCCCCC(C)C)CC1C(=O)OCCCCCC(C)C.
What is the InChIKey of 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate?
The InChIKey is ZPTVKTFPPJTQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78O8/c1-8-9-10-11-12-13-20-27-48-40(44)36-31-38(42(46)50-29-22-15-18-25-34(4)5)39(43(47)51-30-23-16-19-26-35(6)7)32-37(36)41(45)49-28-21-14-17-24-33(2)3/h33-39H,8-32H2,1-7H3.
What are the key properties of 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate?
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate has a molecular weight of 723.09 g/mol, XLogP of 10.82, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 152692056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).