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

C25H44O2 — CID 139905583

IUPAC5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCOC=CC1(CCCC)C=CC=CC1OCC
InChIInChI=1S/C25H44O2/c1-4-7-9-10-11-12-13-14-17-22-26-23-21-25(19-8-5-2)20-16-15-18-24(25)27-6-3/h15-16,18,20-21,23-24H,4-14,17,19,22H2,1-3H3
InChIKeyBACIAKKAKMRHSA-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.76
Rot. Bonds17

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

5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene (PubChem CID 139905583) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
PubChem CID139905583
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCOC=CC1(CCCC)C=CC=CC1OCC
InChIInChI=1S/C25H44O2/c1-4-7-9-10-11-12-13-14-17-22-26-23-21-25(19-8-5-2)20-16-15-18-24(25)27-6-3/h15-16,18,20-21,23-24H,4-14,17,19,22H2,1-3H3
InChIKeyBACIAKKAKMRHSA-UHFFFAOYSA-N
XLogP7.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.76
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

Retinyl hexadecyl ether
CID 6439710
6-methoxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
CID 12150575
(2R,3R)-2-butyl-3-[(2Z,4Z)-6-[(2R,3R)-2-butyl-3,6-dihydro-2H-pyran-3-yl]hexa-2,4-dienyl]-3,6-dihydro-2H-pyran
CID 134864868
6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
CID 135024541
(6R)-6-heptyl-4-[(E)-non-1-enyl]-3,6-dihydro-2H-pyran
CID 135024854
[(2S,3E,7E,11S)-13-methoxy-4,8,11-trimethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7,12-tetraenyl]oxy-tri(propan-2-yl)silane
CID 135070283
2-(9-Hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 135059
2-[(1E,3E,5E,7E)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 6505380
2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 11152921
2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 11212967
[(2E,4E,6E)-8-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
CID 15108272
1-[(E)-2-[(E)-1-(3,3-dimethylcyclohexen-1-yl)pent-3-en-2-yl]oxypent-3-enyl]-3,3-dimethylcyclohexene
CID 21553508

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The IUPAC name of 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene (CID 139905583) is 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene is CCCCCCCCCCCOC=CC1(CCCC)C=CC=CC1OCC.
What is the InChIKey of 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
The InChIKey is BACIAKKAKMRHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-4-7-9-10-11-12-13-14-17-22-26-23-21-25(19-8-5-2)20-16-15-18-24(25)27-6-3/h15-16,18,20-21,23-24H,4-14,17,19,22H2,1-3H3.
What are the key properties of 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene?
5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene has a molecular weight of 376.63 g/mol, XLogP of 7.76, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-ethoxy-5-(2-undecoxyethenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139905583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).