N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine

C23H39N — CID 44570710

IUPACN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CNC2CCCCCCC2)C[C@H]1C(=C)C
InChIInChI=1S/C23H39N/c1-6-23(5)15-14-20(16-22(23)18(2)3)19(4)17-24-21-12-10-8-7-9-11-13-21/h6,20-22,24H,1-2,4,7-17H2,3,5H3/t20-,22+,23-/m1/s1
InChIKeyQPWCMNSBBOJSMR-AKIFATBCSA-N
MW329.57 g/mol
LogP6.43
Rot. Bonds6

About N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine

N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine (PubChem CID 44570710) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine.

Molecular Properties

Compound NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine
PubChem CID44570710
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CNC2CCCCCCC2)C[C@H]1C(=C)C
InChIInChI=1S/C23H39N/c1-6-23(5)15-14-20(16-22(23)18(2)3)19(4)17-24-21-12-10-8-7-9-11-13-21/h6,20-22,24H,1-2,4,7-17H2,3,5H3/t20-,22+,23-/m1/s1
InChIKeyQPWCMNSBBOJSMR-AKIFATBCSA-N
XLogP6.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine?
The IUPAC name of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine (CID 44570710) is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine.
What is the SMILES notation for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine?
The canonical SMILES for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine is C=C[C@]1(C)CC[C@@H](C(=C)CNC2CCCCCCC2)C[C@H]1C(=C)C.
What is the InChIKey of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine?
The InChIKey is QPWCMNSBBOJSMR-AKIFATBCSA-N. The full InChI is InChI=1S/C23H39N/c1-6-23(5)15-14-20(16-22(23)18(2)3)19(4)17-24-21-12-10-8-7-9-11-13-21/h6,20-22,24H,1-2,4,7-17H2,3,5H3/t20-,22+,23-/m1/s1.
What are the key properties of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine?
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine has a molecular weight of 329.57 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclooctanamine is sourced from PubChem (CID 44570710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).