2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate

C19H34O2 — CID 101092701

IUPAC2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate
SMILESCC(C)CC(C)COC(=O)C=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H34O2/c1-14(2)11-15(3)13-21-18(20)12-16-7-9-17(10-8-16)19(4,5)6/h12,14-15,17H,7-11,13H2,1-6H3/b16-12-
InChIKeyGZVRSTLYUSRSFM-VBKFSLOCSA-N
MW294.48 g/mol
LogP5.37
Rot. Bonds5

About 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate

2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate (PubChem CID 101092701) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate.

Molecular Properties

Compound Name2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate
PubChem CID101092701
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate
SMILESCC(C)CC(C)COC(=O)C=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H34O2/c1-14(2)11-15(3)13-21-18(20)12-16-7-9-17(10-8-16)19(4,5)6/h12,14-15,17H,7-11,13H2,1-6H3/b16-12-
InChIKeyGZVRSTLYUSRSFM-VBKFSLOCSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylcyclohexylidene)propan-2-one
CID 12753842
1-(4-tert-butylcyclohexylidene)-3,3-dimethylbutan-2-one
CID 15644980
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide
CID 99596257
2,4-dimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate
CID 129308235
ethyl 2-cyclobutylideneacetate
CID 15724666
1-(4-propan-2-ylcyclohexylidene)propan-2-one
CID 103970926
4-tert-butyl-N-[(2S)-1-methoxypropan-2-yl]cyclohexan-1-imine
CID 101271028
(2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 78975872
1-[4-(trifluoromethyl)cyclohexylidene]propan-2-one
CID 103970892
(2R)-2-amino-N-[(4-tert-butylcyclohexyl)methyl]propanamide;hydrochloride
CID 119337815
4-tert-butyl-N-(2-hydroxy-3-methylbutyl)cyclohexane-1-carboxamide
CID 115744551

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate?
The IUPAC name of 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate (CID 101092701) is 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate.
What is the SMILES notation for 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate?
The canonical SMILES for 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate is CC(C)CC(C)COC(=O)C=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate?
The InChIKey is GZVRSTLYUSRSFM-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H34O2/c1-14(2)11-15(3)13-21-18(20)12-16-7-9-17(10-8-16)19(4,5)6/h12,14-15,17H,7-11,13H2,1-6H3/b16-12-.
What are the key properties of 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate?
2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate has a molecular weight of 294.48 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentyl 2-(4-tert-butylcyclohexylidene)acetate is sourced from PubChem (CID 101092701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).