5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene

C27H42 — CID 174623431

IUPAC5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
SMILESCCCCCCCCCCCCC1(CCC)C=CC=CC1c1ccccc1
InChIInChI=1S/C27H42/c1-3-5-6-7-8-9-10-11-12-17-23-27(22-4-2)24-18-16-21-26(27)25-19-14-13-15-20-25/h13-16,18-21,24,26H,3-12,17,22-23H2,1-2H3
InChIKeyJODOGQCPAAFXSU-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.99
Rot. Bonds14

About 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene

5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene (PubChem CID 174623431) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
PubChem CID174623431
Molecular FormulaC27H42
Molecular Weight366.63 g/mol
Exact Mass366.33
IUPAC Name5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
SMILESCCCCCCCCCCCCC1(CCC)C=CC=CC1c1ccccc1
InChIInChI=1S/C27H42/c1-3-5-6-7-8-9-10-11-12-17-23-27(22-4-2)24-18-16-21-26(27)25-19-14-13-15-20-25/h13-16,18-21,24,26H,3-12,17,22-23H2,1-2H3
InChIKeyJODOGQCPAAFXSU-UHFFFAOYSA-N
XLogP8.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,6-dioctadecylcyclohexa-2,4-dien-1-amine
CID 174642981
2-(1-hexyl-6-hydroxycyclohexa-2,4-dien-1-yl)phenol
CID 87513439
3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
CID 23205703
3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
CID 70397011
(2,2-dichloro-3-hexylcyclopropyl)benzene
CID 524146
5-bromo-5,6-diphenylcyclohexa-1,3-diene
CID 159538084
1-[(1-dodecyl-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
CID 139753086
[(1R,2R)-2-hexylcyclopropyl]benzene
CID 100977396
1,1'-biphenyl;hexadecane
CID 173308514
5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine
CID 19786153
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
7a-hexyl-2-[(4-methoxyphenyl)methyl]-3aH-isoindole-1,3-dione
CID 67586558

Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene?
The IUPAC name of 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene (CID 174623431) is 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene is CCCCCCCCCCCCC1(CCC)C=CC=CC1c1ccccc1.
What is the InChIKey of 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene?
The InChIKey is JODOGQCPAAFXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42/c1-3-5-6-7-8-9-10-11-12-17-23-27(22-4-2)24-18-16-21-26(27)25-19-14-13-15-20-25/h13-16,18-21,24,26H,3-12,17,22-23H2,1-2H3.
What are the key properties of 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene?
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene has a molecular weight of 366.63 g/mol, XLogP of 8.99, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 174623431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).