1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene

C21H38 — CID 123747490

IUPAC1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene
SMILESCCC(C)(CC)C1=CC=C(C(C)(CC)CC)CCCCC1
InChIInChI=1S/C21H38/c1-7-20(5,8-2)18-14-12-11-13-15-19(17-16-18)21(6,9-3)10-4/h16-17H,7-15H2,1-6H3
InChIKeyCNOSRRPVBNRTRX-UHFFFAOYSA-N
MW290.54 g/mol
LogP7.46
Rot. Bonds6

About 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene

1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene (PubChem CID 123747490) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene.

Molecular Properties

Compound Name1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene
PubChem CID123747490
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Name1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene
SMILESCCC(C)(CC)C1=CC=C(C(C)(CC)CC)CCCCC1
InChIInChI=1S/C21H38/c1-7-20(5,8-2)18-14-12-11-13-15-19(17-16-18)21(6,9-3)10-4/h16-17H,7-15H2,1-6H3
InChIKeyCNOSRRPVBNRTRX-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 20827784
2-(cyclohepten-1-yl)-2-fluorobutan-1-amine
CID 106655044
1-tert-butyl-4-methylcyclohepta-1,3-diene
CID 90801662
1-cycloocta-1,3-dien-1-ylethane-1,1-diamine
CID 68742743
2-[(1E)-cyclododecen-1-yl]propan-2-ol
CID 88736896
2-(cyclohepten-1-yl)-1-ethoxypropan-2-ol
CID 106651627
2-(cycloocten-1-yl)-1-(ethylamino)propan-2-ol
CID 106654928
1-ethyl-4-(3-methylpentan-3-yl)benzene
CID 154560765
3-amino-2-(cyclohexen-1-yl)-2-methylpropan-1-ol
CID 13460670
9-(2-methylbutan-2-yl)-8,9-diazabicyclo[5.2.1]deca-1(10),7-diene
CID 134286378
1-(cyclohepten-1-yl)-1-fluoroethanamine
CID 105430737

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene?
The IUPAC name of 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene (CID 123747490) is 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene.
What is the SMILES notation for 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene?
The canonical SMILES for 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene is CCC(C)(CC)C1=CC=C(C(C)(CC)CC)CCCCC1.
What is the InChIKey of 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene?
The InChIKey is CNOSRRPVBNRTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-7-20(5,8-2)18-14-12-11-13-15-19(17-16-18)21(6,9-3)10-4/h16-17H,7-15H2,1-6H3.
What are the key properties of 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene?
1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene has a molecular weight of 290.54 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-methylpentan-3-yl)cyclonona-1,3-diene is sourced from PubChem (CID 123747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).