1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol

C41H75NO — CID 162444085

IUPAC1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol
SMILESC=CCCCCCCCC1CC(CCCCCC)C(C/C=C/CCCCC)=CC1CCCCCCCC(=C)CCC(N)O
InChIInChI=1S/C41H75NO/c1-5-8-11-14-16-20-25-30-39-34-37(28-23-13-10-7-3)38(29-24-19-15-12-9-6-2)35-40(39)31-26-21-17-18-22-27-36(4)32-33-41(42)43/h5,19,24,35,37,39-41,43H,1,4,6-18,20-23,25-34,42H2,2-3H3/b24-19+
InChIKeyHEIMRRKTLJXQMT-LYBHJNIJSA-N
MW598.06 g/mol
LogP12.92
Rot. Bonds30

About 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol

1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol (PubChem CID 162444085) has the molecular formula C41H75NO and a molecular weight of 598.06 g/mol. Its IUPAC name is 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol.

Molecular Properties

Compound Name1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol
PubChem CID162444085
Molecular FormulaC41H75NO
Molecular Weight598.06 g/mol
Exact Mass597.58
IUPAC Name1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol
SMILESC=CCCCCCCCC1CC(CCCCCC)C(C/C=C/CCCCC)=CC1CCCCCCCC(=C)CCC(N)O
InChIInChI=1S/C41H75NO/c1-5-8-11-14-16-20-25-30-39-34-37(28-23-13-10-7-3)38(29-24-19-15-12-9-6-2)35-40(39)31-26-21-17-18-22-27-36(4)32-33-41(42)43/h5,19,24,35,37,39-41,43H,1,4,6-18,20-23,25-34,42H2,2-3H3/b24-19+
InChIKeyHEIMRRKTLJXQMT-LYBHJNIJSA-N
XLogP12.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.06
LogP ≤ 512.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene
CID 156749380
1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
CID 91501691
8-methylidenedodec-1-ene
CID 169088157
3,8-dimethylidenetetradecane;bis(oct-1-ene)
CID 173443691
triaconta-1,19-diene
CID 54007897
pentacosa-1,9,15-triene
CID 90876289
tetradeca-1,8-diene
CID 90913546
pentacosa-1,16-diene
CID 57082437
pentaconta-1,25-diene
CID 90941740
heptadeca-1,7-diene
CID 57204265
hexadeca-1,10-diene
CID 56606054
(10E)-hexadeca-1,10-diene
CID 156743041

Frequently Asked Questions

What is the IUPAC name of 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol?
The IUPAC name of 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol (CID 162444085) is 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol.
What is the SMILES notation for 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol?
The canonical SMILES for 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol is C=CCCCCCCCC1CC(CCCCCC)C(C/C=C/CCCCC)=CC1CCCCCCCC(=C)CCC(N)O.
What is the InChIKey of 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol?
The InChIKey is HEIMRRKTLJXQMT-LYBHJNIJSA-N. The full InChI is InChI=1S/C41H75NO/c1-5-8-11-14-16-20-25-30-39-34-37(28-23-13-10-7-3)38(29-24-19-15-12-9-6-2)35-40(39)31-26-21-17-18-22-27-36(4)32-33-41(42)43/h5,19,24,35,37,39-41,43H,1,4,6-18,20-23,25-34,42H2,2-3H3/b24-19+.
What are the key properties of 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol?
1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol has a molecular weight of 598.06 g/mol, XLogP of 12.92, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-11-[4-hexyl-6-non-8-enyl-3-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-4-methylideneundecan-1-ol is sourced from PubChem (CID 162444085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).