(2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine

C30H52FN — CID 142548528

IUPAC(2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine
SMILESC=C(/C=C\C(C)C)C1CC(C/C=C(C)/C=C/C(CC(CC)CCC)N(C)F)C(C)CC1C
InChIInChI=1S/C30H52FN/c1-10-12-27(11-2)20-29(32(9)31)18-15-23(5)14-17-28-21-30(26(8)19-25(28)7)24(6)16-13-22(3)4/h13-16,18,22,25-30H,6,10-12,17,19-21H2,1-5,7-9H3/b16-13-,18-15+,23-14+
InChIKeyRMRDHOOPIROQDR-WSSOWUGWSA-N
MW445.75 g/mol
LogP9.35
Rot. Bonds13

About (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine

(2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine (PubChem CID 142548528) has the molecular formula C30H52FN and a molecular weight of 445.75 g/mol. Its IUPAC name is (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine.

Molecular Properties

Compound Name(2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine
PubChem CID142548528
Molecular FormulaC30H52FN
Molecular Weight445.75 g/mol
Exact Mass445.41
IUPAC Name(2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine
SMILESC=C(/C=C\C(C)C)C1CC(C/C=C(C)/C=C/C(CC(CC)CCC)N(C)F)C(C)CC1C
InChIInChI=1S/C30H52FN/c1-10-12-27(11-2)20-29(32(9)31)18-15-23(5)14-17-28-21-30(26(8)19-25(28)7)24(6)16-13-22(3)4/h13-16,18,22,25-30H,6,10-12,17,19-21H2,1-5,7-9H3/b16-13-,18-15+,23-14+
InChIKeyRMRDHOOPIROQDR-WSSOWUGWSA-N
XLogP9.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.75
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine?
The IUPAC name of (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine (CID 142548528) is (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine.
What is the SMILES notation for (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine?
The canonical SMILES for (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine is C=C(/C=C\C(C)C)C1CC(C/C=C(C)/C=C/C(CC(CC)CCC)N(C)F)C(C)CC1C.
What is the InChIKey of (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine?
The InChIKey is RMRDHOOPIROQDR-WSSOWUGWSA-N. The full InChI is InChI=1S/C30H52FN/c1-10-12-27(11-2)20-29(32(9)31)18-15-23(5)14-17-28-21-30(26(8)19-25(28)7)24(6)16-13-22(3)4/h13-16,18,22,25-30H,6,10-12,17,19-21H2,1-5,7-9H3/b16-13-,18-15+,23-14+.
What are the key properties of (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine?
(2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine has a molecular weight of 445.75 g/mol, XLogP of 9.35, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[2,4-dimethyl-5-[(3Z)-5-methylhexa-1,3-dien-2-yl]cyclohexyl]-8-ethyl-N-fluoro-N,3-dimethylundeca-2,4-dien-6-amine is sourced from PubChem (CID 142548528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).