bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)

C52H100O6 — CID 22328239

IUPACbis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCCCCCCCCC1.C1CCCCCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCCCCC1
InChIInChI=1S/C16H32O2.2C14H28.2C4H6O2/c17-14-16(15-18)12-10-8-6-4-2-1-3-5-7-9-11-13-16;2*1-2-4-6-8-10-12-14-13-11-9-7-5-3-1;2*1-3(2)4(5)6/h17-18H,1-15H2;2*1-14H2;2*1H2,2H3,(H,5,6)
InChIKeyCMBFOEHSQKDJMU-UHFFFAOYSA-N
MW821.37 g/mol
LogP16.26
Rot. Bonds4

About bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)

bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid) (PubChem CID 22328239) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namebis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)
PubChem CID22328239
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Namebis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCCCCCCCCC1.C1CCCCCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCCCCC1
InChIInChI=1S/C16H32O2.2C14H28.2C4H6O2/c17-14-16(15-18)12-10-8-6-4-2-1-3-5-7-9-11-13-16;2*1-2-4-6-8-10-12-14-13-11-9-7-5-3-1;2*1-3(2)4(5)6/h17-18H,1-15H2;2*1-14H2;2*1H2,2H3,(H,5,6)
InChIKeyCMBFOEHSQKDJMU-UHFFFAOYSA-N
XLogP16.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 516.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid) (CID 22328239) is bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid) is C1CCCCCCCCCCCCC1.C1CCCCCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCCCCC1.
What is the InChIKey of bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is CMBFOEHSQKDJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.2C14H28.2C4H6O2/c17-14-16(15-18)12-10-8-6-4-2-1-3-5-7-9-11-13-16;2*1-2-4-6-8-10-12-14-13-11-9-7-5-3-1;2*1-3(2)4(5)6/h17-18H,1-15H2;2*1-14H2;2*1H2,2H3,(H,5,6).
What are the key properties of bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)?
bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 821.37 g/mol, XLogP of 16.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 22328239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).