5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene

C31H56O2 — CID 139905586

IUPAC5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCOC=CC1(CCCCCCCCCC)C=CC=CC1OCC
InChIInChI=1S/C31H56O2/c1-4-7-9-11-13-15-17-19-23-28-32-29-27-31(26-22-20-24-30(31)33-6-3)25-21-18-16-14-12-10-8-5-2/h20,22,24,26-27,29-30H,4-19,21,23,25,28H2,1-3H3
InChIKeySGVSEUDXIKXWRY-UHFFFAOYSA-N
MW460.79 g/mol
LogP10.10
Rot. Bonds23

About 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene

5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene (PubChem CID 139905586) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
PubChem CID139905586
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCOC=CC1(CCCCCCCCCC)C=CC=CC1OCC
InChIInChI=1S/C31H56O2/c1-4-7-9-11-13-15-17-19-23-28-32-29-27-31(26-22-20-24-30(31)33-6-3)25-21-18-16-14-12-10-8-5-2/h20,22,24,26-27,29-30H,4-19,21,23,25,28H2,1-3H3
InChIKeySGVSEUDXIKXWRY-UHFFFAOYSA-N
XLogP10.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 134864868
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[(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
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Frequently Asked Questions

What is the IUPAC name of 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The IUPAC name of 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene (CID 139905586) is 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene is CCCCCCCCCCCOC=CC1(CCCCCCCCCC)C=CC=CC1OCC.
What is the InChIKey of 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The InChIKey is SGVSEUDXIKXWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O2/c1-4-7-9-11-13-15-17-19-23-28-32-29-27-31(26-22-20-24-30(31)33-6-3)25-21-18-16-14-12-10-8-5-2/h20,22,24,26-27,29-30H,4-19,21,23,25,28H2,1-3H3.
What are the key properties of 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene has a molecular weight of 460.79 g/mol, XLogP of 10.10, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139905586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).