2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol

C18H35NO — CID 123983479

IUPAC2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol
SMILESC=CC=CC(CC)NC(O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H35NO/c1-9-11-12-14(10-2)19-16(20)15(18(6,7)8)13-17(3,4)5/h9,11-12,14-16,19-20H,1,10,13H2,2-8H3
InChIKeyKTUNAIWUVNVRLQ-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.51
Rot. Bonds7

About 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol

2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol (PubChem CID 123983479) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol
PubChem CID123983479
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol
SMILESC=CC=CC(CC)NC(O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H35NO/c1-9-11-12-14(10-2)19-16(20)15(18(6,7)8)13-17(3,4)5/h9,11-12,14-16,19-20H,1,10,13H2,2-8H3
InChIKeyKTUNAIWUVNVRLQ-UHFFFAOYSA-N
XLogP4.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol (CID 123983479) is 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol is C=CC=CC(CC)NC(O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol?
The InChIKey is KTUNAIWUVNVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-9-11-12-14(10-2)19-16(20)15(18(6,7)8)13-17(3,4)5/h9,11-12,14-16,19-20H,1,10,13H2,2-8H3.
What are the key properties of 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol?
2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol has a molecular weight of 281.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(hepta-4,6-dien-3-ylamino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 123983479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).