1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole

C28H47N — CID 88991799

IUPAC1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESC=CCCCC1CN(C2C=CCCC2)C2CC(C(=C)C[C@@H](C)[C@@H](C)CC)CCC12
InChIInChI=1S/C28H47N/c1-6-8-10-13-25-20-29(26-14-11-9-12-15-26)28-19-24(16-17-27(25)28)23(5)18-22(4)21(3)7-2/h6,11,14,21-22,24-28H,1,5,7-10,12-13,15-20H2,2-4H3/t21-,22+,24?,25?,26?,27?,28?/m0/s1
InChIKeyWKTPSUAGPXUNGE-LMFDPABNSA-N
MW397.69 g/mol
LogP7.80
Rot. Bonds10

About 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole

1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 88991799) has the molecular formula C28H47N and a molecular weight of 397.69 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID88991799
Molecular FormulaC28H47N
Molecular Weight397.69 g/mol
Exact Mass397.37
IUPAC Name1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESC=CCCCC1CN(C2C=CCCC2)C2CC(C(=C)C[C@@H](C)[C@@H](C)CC)CCC12
InChIInChI=1S/C28H47N/c1-6-8-10-13-25-20-29(26-14-11-9-12-15-26)28-19-24(16-17-27(25)28)23(5)18-22(4)21(3)7-2/h6,11,14,21-22,24-28H,1,5,7-10,12-13,15-20H2,2-4H3/t21-,22+,24?,25?,26?,27?,28?/m0/s1
InChIKeyWKTPSUAGPXUNGE-LMFDPABNSA-N
XLogP7.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 88991799) is 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole is C=CCCCC1CN(C2C=CCCC2)C2CC(C(=C)C[C@@H](C)[C@@H](C)CC)CCC12.
What is the InChIKey of 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is WKTPSUAGPXUNGE-LMFDPABNSA-N. The full InChI is InChI=1S/C28H47N/c1-6-8-10-13-25-20-29(26-14-11-9-12-15-26)28-19-24(16-17-27(25)28)23(5)18-22(4)21(3)7-2/h6,11,14,21-22,24-28H,1,5,7-10,12-13,15-20H2,2-4H3/t21-,22+,24?,25?,26?,27?,28?/m0/s1.
What are the key properties of 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 397.69 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-6-[(4R,5S)-4,5-dimethylhept-1-en-2-yl]-3-pent-4-enyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 88991799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).