(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene

C19H25Br — CID 124637051

IUPAC(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCC[C@@]1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H25Br/c1-2-3-4-5-9-14-19(20)15-12-18(13-16-19)17-10-7-6-8-11-17/h6-8,10-13,15H,2-5,9,14,16H2,1H3/t19-/m1/s1
InChIKeyXTUMBVHOCZFGKT-LJQANCHMSA-N
MW333.31 g/mol
LogP6.52
Rot. Bonds7

About (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene

(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene (PubChem CID 124637051) has the molecular formula C19H25Br and a molecular weight of 333.31 g/mol. Its IUPAC name is (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
PubChem CID124637051
Molecular FormulaC19H25Br
Molecular Weight333.31 g/mol
Exact Mass332.11
IUPAC Name(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCC[C@@]1(Br)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H25Br/c1-2-3-4-5-9-14-19(20)15-12-18(13-16-19)17-10-7-6-8-11-17/h6-8,10-13,15H,2-5,9,14,16H2,1H3/t19-/m1/s1
InChIKeyXTUMBVHOCZFGKT-LJQANCHMSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
CID 175066063
5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
CID 70397962
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
CID 70192845

Frequently Asked Questions

What is the IUPAC name of (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene?
The IUPAC name of (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene (CID 124637051) is (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene is CCCCCCC[C@@]1(Br)C=CC(c2ccccc2)=CC1.
What is the InChIKey of (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene?
The InChIKey is XTUMBVHOCZFGKT-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25Br/c1-2-3-4-5-9-14-19(20)15-12-18(13-16-19)17-10-7-6-8-11-17/h6-8,10-13,15H,2-5,9,14,16H2,1H3/t19-/m1/s1.
What are the key properties of (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene?
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene has a molecular weight of 333.31 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 124637051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).