(3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene

C28H51NO — CID 164855707

IUPAC(3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene
SMILESC=C(C)CCCC.C=C(O)/C(C)=C(/N)C(=C)C.CC.CC.CCc1ccc(C)cc1
InChIInChI=1S/C9H12.C8H13NO.C7H14.2C2H6/c1-3-9-6-4-8(2)5-7-9;1-5(2)8(9)6(3)7(4)10;1-4-5-6-7(2)3;2*1-2/h4-7H,3H2,1-2H3;10H,1,4,9H2,2-3H3;2,4-6H2,1,3H3;2*1-2H3/b;8-6+;;;
InChIKeyBRMWWUMXHGARET-AJLIAWONSA-N
MW417.72 g/mol
LogP9.23
Rot. Bonds6

About (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene

(3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene (PubChem CID 164855707) has the molecular formula C28H51NO and a molecular weight of 417.72 g/mol. Its IUPAC name is (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene.

Molecular Properties

Compound Name(3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene
PubChem CID164855707
Molecular FormulaC28H51NO
Molecular Weight417.72 g/mol
Exact Mass417.40
IUPAC Name(3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene
SMILESC=C(C)CCCC.C=C(O)/C(C)=C(/N)C(=C)C.CC.CC.CCc1ccc(C)cc1
InChIInChI=1S/C9H12.C8H13NO.C7H14.2C2H6/c1-3-9-6-4-8(2)5-7-9;1-5(2)8(9)6(3)7(4)10;1-4-5-6-7(2)3;2*1-2/h4-7H,3H2,1-2H3;10H,1,4,9H2,2-3H3;2,4-6H2,1,3H3;2*1-2H3/b;8-6+;;;
InChIKeyBRMWWUMXHGARET-AJLIAWONSA-N
XLogP9.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene?
The IUPAC name of (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene (CID 164855707) is (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene.
What is the SMILES notation for (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene?
The canonical SMILES for (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene is C=C(C)CCCC.C=C(O)/C(C)=C(/N)C(=C)C.CC.CC.CCc1ccc(C)cc1.
What is the InChIKey of (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene?
The InChIKey is BRMWWUMXHGARET-AJLIAWONSA-N. The full InChI is InChI=1S/C9H12.C8H13NO.C7H14.2C2H6/c1-3-9-6-4-8(2)5-7-9;1-5(2)8(9)6(3)7(4)10;1-4-5-6-7(2)3;2*1-2/h4-7H,3H2,1-2H3;10H,1,4,9H2,2-3H3;2,4-6H2,1,3H3;2*1-2H3/b;8-6+;;;.
What are the key properties of (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene?
(3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene has a molecular weight of 417.72 g/mol, XLogP of 9.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-amino-3,5-dimethylhexa-1,3,5-trien-2-ol;ethane;1-ethyl-4-methylbenzene;2-methylhex-1-ene is sourced from PubChem (CID 164855707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).