bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate

C21H38O4 — CID 172819323

IUPACbis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCCCC(C(=O)OCCCC(C)C)C1
InChIInChI=1S/C21H38O4/c1-16(2)9-7-13-24-20(22)18-11-5-6-12-19(15-18)21(23)25-14-8-10-17(3)4/h16-19H,5-15H2,1-4H3
InChIKeyTZWQYGRQCZRQTD-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.14
Rot. Bonds10

About bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate

bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate (PubChem CID 172819323) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
PubChem CID172819323
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCCCC(C(=O)OCCCC(C)C)C1
InChIInChI=1S/C21H38O4/c1-16(2)9-7-13-24-20(22)18-11-5-6-12-19(15-18)21(23)25-14-8-10-17(3)4/h16-19H,5-15H2,1-4H3
InChIKeyTZWQYGRQCZRQTD-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.14
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

4-methylpentyl cyclopentanecarboxylate
CID 566242
1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983923
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 90773254
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate?
The IUPAC name of bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate (CID 172819323) is bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate.
What is the SMILES notation for bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate?
The canonical SMILES for bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate is CC(C)CCCOC(=O)C1CCCCC(C(=O)OCCCC(C)C)C1.
What is the InChIKey of bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate?
The InChIKey is TZWQYGRQCZRQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-16(2)9-7-13-24-20(22)18-11-5-6-12-19(15-18)21(23)25-14-8-10-17(3)4/h16-19H,5-15H2,1-4H3.
What are the key properties of bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate?
bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate is sourced from PubChem (CID 172819323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).