1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene

C20H32 — CID 163034181

IUPAC1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene
SMILESCC(C)=CCC/C(C)=C/CC[C@H](C)C1=CC=C(C)CC1
InChIInChI=1S/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,14,19H,6-7,9,11,13,15H2,1-5H3/b17-10+/t19-/m0/s1
InChIKeyPQRBIQGXBVVWKU-DMVFFGLYSA-N
MW272.48 g/mol
LogP6.76
Rot. Bonds7

About 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene

1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene (PubChem CID 163034181) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene
PubChem CID163034181
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene
SMILESCC(C)=CCC/C(C)=C/CC[C@H](C)C1=CC=C(C)CC1
InChIInChI=1S/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,14,19H,6-7,9,11,13,15H2,1-5H3/b17-10+/t19-/m0/s1
InChIKeyPQRBIQGXBVVWKU-DMVFFGLYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene (CID 163034181) is 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene is CC(C)=CCC/C(C)=C/CC[C@H](C)C1=CC=C(C)CC1.
What is the InChIKey of 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene?
The InChIKey is PQRBIQGXBVVWKU-DMVFFGLYSA-N. The full InChI is InChI=1S/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,14,19H,6-7,9,11,13,15H2,1-5H3/b17-10+/t19-/m0/s1.
What are the key properties of 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene?
1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene has a molecular weight of 272.48 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163034181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).