(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate

C24H42O4 — CID 69389198

IUPAC(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
SMILESC=CC(C)(CCC=C(C)C)OC(C)=O.CC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O2.C12H20O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4;1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10-11H,5-8H2,1-4H3;6,8H,1,7,9H2,2-5H3
InChIKeyDIDIIFNKWMVZKB-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.39
Rot. Bonds6

About (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate

(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate (PubChem CID 69389198) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
PubChem CID69389198
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
SMILESC=CC(C)(CCC=C(C)C)OC(C)=O.CC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O2.C12H20O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4;1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10-11H,5-8H2,1-4H3;6,8H,1,7,9H2,2-5H3
InChIKeyDIDIIFNKWMVZKB-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate?
The IUPAC name of (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate (CID 69389198) is (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate.
What is the SMILES notation for (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate?
The canonical SMILES for (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate is C=CC(C)(CCC=C(C)C)OC(C)=O.CC(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate?
The InChIKey is DIDIIFNKWMVZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C12H20O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4;1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10-11H,5-8H2,1-4H3;6,8H,1,7,9H2,2-5H3.
What are the key properties of (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate?
(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate has a molecular weight of 394.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate is sourced from PubChem (CID 69389198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).