(3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine

C21H37N — CID 167004182

IUPAC(3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine
SMILESC=C/C(=C\C/C=C(\C)CCC(C)(C)C)NC(CCC)C(=C)C
InChIInChI=1S/C21H37N/c1-9-12-20(17(3)4)22-19(10-2)14-11-13-18(5)15-16-21(6,7)8/h10,13-14,20,22H,2-3,9,11-12,15-16H2,1,4-8H3/b18-13+,19-14+
InChIKeyOXHUJVYYZZRQTM-JIBZRZDWSA-N
MW303.53 g/mol
LogP6.55
Rot. Bonds10

About (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine

(3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine (PubChem CID 167004182) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine.

Molecular Properties

Compound Name(3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine
PubChem CID167004182
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name(3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine
SMILESC=C/C(=C\C/C=C(\C)CCC(C)(C)C)NC(CCC)C(=C)C
InChIInChI=1S/C21H37N/c1-9-12-20(17(3)4)22-19(10-2)14-11-13-18(5)15-16-21(6,7)8/h10,13-14,20,22H,2-3,9,11-12,15-16H2,1,4-8H3/b18-13+,19-14+
InChIKeyOXHUJVYYZZRQTM-JIBZRZDWSA-N
XLogP6.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine?
The IUPAC name of (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine (CID 167004182) is (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine.
What is the SMILES notation for (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine?
The canonical SMILES for (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine is C=C/C(=C\C/C=C(\C)CCC(C)(C)C)NC(CCC)C(=C)C.
What is the InChIKey of (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine?
The InChIKey is OXHUJVYYZZRQTM-JIBZRZDWSA-N. The full InChI is InChI=1S/C21H37N/c1-9-12-20(17(3)4)22-19(10-2)14-11-13-18(5)15-16-21(6,7)8/h10,13-14,20,22H,2-3,9,11-12,15-16H2,1,4-8H3/b18-13+,19-14+.
What are the key properties of (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine?
(3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine has a molecular weight of 303.53 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-7,10,10-trimethyl-N-(2-methylhex-1-en-3-yl)undeca-1,3,6-trien-3-amine is sourced from PubChem (CID 167004182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).