formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate

C24H30O3 — CID 162754516

IUPACformaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESC=O.CCC/C=C1\C2CC3(C(=O)OC)CC4(c5ccccc5)CC1C4(C2)C3
InChIInChI=1S/C23H28O2.CH2O/c1-3-4-10-18-16-11-21(20(24)25-2)14-22(17-8-6-5-7-9-17)13-19(18)23(22,12-16)15-21;1-2/h5-10,16,19H,3-4,11-15H2,1-2H3;1H2/b18-10+;
InChIKeyYSCRFDKUZYETTA-DYMYMWKRSA-N
MW366.50 g/mol
LogP4.85
Rot. Bonds4

About formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate

formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (PubChem CID 162754516) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.

Molecular Properties

Compound Nameformaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
PubChem CID162754516
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Nameformaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESC=O.CCC/C=C1\C2CC3(C(=O)OC)CC4(c5ccccc5)CC1C4(C2)C3
InChIInChI=1S/C23H28O2.CH2O/c1-3-4-10-18-16-11-21(20(24)25-2)14-22(17-8-6-5-7-9-17)13-19(18)23(22,12-16)15-21;1-2/h5-10,16,19H,3-4,11-15H2,1-2H3;1H2/b18-10+;
InChIKeyYSCRFDKUZYETTA-DYMYMWKRSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The IUPAC name of formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (CID 162754516) is formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.
What is the SMILES notation for formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The canonical SMILES for formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is C=O.CCC/C=C1\C2CC3(C(=O)OC)CC4(c5ccccc5)CC1C4(C2)C3.
What is the InChIKey of formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The InChIKey is YSCRFDKUZYETTA-DYMYMWKRSA-N. The full InChI is InChI=1S/C23H28O2.CH2O/c1-3-4-10-18-16-11-21(20(24)25-2)14-22(17-8-6-5-7-9-17)13-19(18)23(22,12-16)15-21;1-2/h5-10,16,19H,3-4,11-15H2,1-2H3;1H2/b18-10+;.
What are the key properties of formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is sourced from PubChem (CID 162754516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).