(2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate

C21H32O2 — CID 69000068

IUPAC(2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate
SMILESC=C(CC(C)(C)C)C(CCC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C21H32O2/c1-16(15-21(5,6)7)18(13-14-20(2,3)4)23-19(22)17-11-9-8-10-12-17/h8-12,18H,1,13-15H2,2-7H3
InChIKeyQTOBRKZYYMIQFE-UHFFFAOYSA-N
MW316.48 g/mol
LogP6.03
Rot. Bonds6

About (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate

(2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate (PubChem CID 69000068) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate.

Molecular Properties

Compound Name(2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate
PubChem CID69000068
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name(2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate
SMILESC=C(CC(C)(C)C)C(CCC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C21H32O2/c1-16(15-21(5,6)7)18(13-14-20(2,3)4)23-19(22)17-11-9-8-10-12-17/h8-12,18H,1,13-15H2,2-7H3
InChIKeyQTOBRKZYYMIQFE-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
CID 174447449
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
4,4-dimethylpentyl benzoate
CID 138733970
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
2-(2-bromophenyl)-5,5-dimethylhexanoic acid
CID 79439814
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722

Frequently Asked Questions

What is the IUPAC name of (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate?
The IUPAC name of (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate (CID 69000068) is (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate.
What is the SMILES notation for (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate?
The canonical SMILES for (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate is C=C(CC(C)(C)C)C(CCC(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate?
The InChIKey is QTOBRKZYYMIQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-16(15-21(5,6)7)18(13-14-20(2,3)4)23-19(22)17-11-9-8-10-12-17/h8-12,18H,1,13-15H2,2-7H3.
What are the key properties of (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate?
(2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate has a molecular weight of 316.48 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,8,8-tetramethyl-4-methylidenenonan-5-yl) benzoate is sourced from PubChem (CID 69000068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).