1,6-dihexyl-2-methylcyclohepta-1,4-diene

C20H36 — CID 101427579

IUPAC1,6-dihexyl-2-methylcyclohepta-1,4-diene
SMILESCCCCCCC1=C(C)CC=CC(CCCCCC)C1
InChIInChI=1S/C20H36/c1-4-6-8-10-14-19-15-12-13-18(3)20(17-19)16-11-9-7-5-2/h12,15,19H,4-11,13-14,16-17H2,1-3H3
InChIKeyMCKCQIWHIYJDOW-UHFFFAOYSA-N
MW276.51 g/mol
LogP7.21
Rot. Bonds10

About 1,6-dihexyl-2-methylcyclohepta-1,4-diene

1,6-dihexyl-2-methylcyclohepta-1,4-diene (PubChem CID 101427579) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is 1,6-dihexyl-2-methylcyclohepta-1,4-diene.

Molecular Properties

Compound Name1,6-dihexyl-2-methylcyclohepta-1,4-diene
PubChem CID101427579
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Name1,6-dihexyl-2-methylcyclohepta-1,4-diene
SMILESCCCCCCC1=C(C)CC=CC(CCCCCC)C1
InChIInChI=1S/C20H36/c1-4-6-8-10-14-19-15-12-13-18(3)20(17-19)16-11-9-7-5-2/h12,15,19H,4-11,13-14,16-17H2,1-3H3
InChIKeyMCKCQIWHIYJDOW-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-decylcyclobutene
CID 174421846
(3S)-3-nonylcyclopentene
CID 90814175
(3R)-3-hexylcyclohexene
CID 144775192
3-[5-[6-(4-butylphenyl)hexyl]cyclohexa-1,3-dien-1-yl]propan-1-ol
CID 143599644
1,4-dimethyl-2-pentylcyclohexene
CID 175171026
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747
1,2-diheptylcyclopropene
CID 557048
1-methyl-2-propylcyclohexa-1,4-diene
CID 165065893
2-pentylcyclopent-3-en-1-one
CID 13168677
1-butyl-2-hexylcyclopropene
CID 134897823
2-dotriacontyl-2,5-dihydropyran-6-one
CID 123999282
2-pentadecylcyclopropan-1-one
CID 70874004

Frequently Asked Questions

What is the IUPAC name of 1,6-dihexyl-2-methylcyclohepta-1,4-diene?
The IUPAC name of 1,6-dihexyl-2-methylcyclohepta-1,4-diene (CID 101427579) is 1,6-dihexyl-2-methylcyclohepta-1,4-diene.
What is the SMILES notation for 1,6-dihexyl-2-methylcyclohepta-1,4-diene?
The canonical SMILES for 1,6-dihexyl-2-methylcyclohepta-1,4-diene is CCCCCCC1=C(C)CC=CC(CCCCCC)C1.
What is the InChIKey of 1,6-dihexyl-2-methylcyclohepta-1,4-diene?
The InChIKey is MCKCQIWHIYJDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36/c1-4-6-8-10-14-19-15-12-13-18(3)20(17-19)16-11-9-7-5-2/h12,15,19H,4-11,13-14,16-17H2,1-3H3.
What are the key properties of 1,6-dihexyl-2-methylcyclohepta-1,4-diene?
1,6-dihexyl-2-methylcyclohepta-1,4-diene has a molecular weight of 276.51 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihexyl-2-methylcyclohepta-1,4-diene is sourced from PubChem (CID 101427579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).